REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1pzd_1_A DATA FIRST_RESID 604 DATA SEQUENCE KVAATRQEIF QEQLAAVPEF QGLGPLFKSS PEPVALTESE TEYVIRCTKH DATA SEQUENCE TFTDHMVFQF DCTNTLNDQT LENVTVQMEP SEAYEVLCYV PARSLPYNQP DATA SEQUENCE GTCYTLVALP KEDPTAVACT FSCVMKFTVK DCDPTTGEAD DEGYEDEYVL DATA SEQUENCE EDLEVTIADH IQKVMKLNFE AAWDEVGDEF QKEETFTLST IKTLEEAVGN DATA SEQUENCE IVKFLGMHPC ERSDKVPDNK NTHTLLLAGV FRGGHDILVR SRLLLLDTVT DATA SEQUENCE MQVTARSSEE LPVDIVLASV G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 604 K HA 0.000 nan 4.320 nan 0.000 0.191 604 K C 0.000 176.592 176.600 -0.013 0.000 0.988 604 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 604 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 605 V N 3.109 123.014 119.914 -0.015 0.000 2.481 605 V HA 0.708 4.869 4.120 0.068 0.000 0.286 605 V C 0.269 176.349 176.094 -0.024 0.000 1.042 605 V CA -0.624 61.664 62.300 -0.019 0.000 0.928 605 V CB 1.374 33.185 31.823 -0.020 0.000 0.986 605 V HN 0.914 nan 8.190 nan 0.000 0.462 606 A N 3.706 126.508 122.820 -0.029 0.000 2.520 606 A HA 0.544 4.905 4.320 0.068 0.000 0.245 606 A C 0.944 178.502 177.584 -0.043 0.000 1.072 606 A CA 0.583 52.597 52.037 -0.038 0.000 0.761 606 A CB 0.315 19.286 19.000 -0.048 0.000 1.004 606 A HN 1.452 nan 8.150 nan 0.000 0.499 607 A N 2.158 124.952 122.820 -0.044 0.000 2.551 607 A HA 0.509 4.870 4.320 0.068 0.000 0.252 607 A C 0.779 178.332 177.584 -0.052 0.000 1.199 607 A CA 0.912 52.922 52.037 -0.044 0.000 0.972 607 A CB -0.083 18.896 19.000 -0.035 0.000 1.153 607 A HN 1.468 nan 8.150 nan 0.000 0.559 608 T N -4.589 109.928 114.554 -0.062 0.000 2.883 608 T HA 0.494 4.885 4.350 0.068 0.000 0.296 608 T C 0.573 175.212 174.700 -0.102 0.000 1.117 608 T CA -0.643 61.415 62.100 -0.070 0.000 1.006 608 T CB 1.394 70.228 68.868 -0.057 0.000 1.191 608 T HN 0.094 nan 8.240 nan 0.000 0.508 609 R N -0.036 120.397 120.500 -0.113 0.000 2.096 609 R HA -0.104 4.277 4.340 0.068 0.000 0.235 609 R C 2.491 178.692 176.300 -0.165 0.000 1.127 609 R CA 1.771 57.752 56.100 -0.197 0.000 0.968 609 R CB -0.253 29.963 30.300 -0.140 0.000 0.861 609 R HN 0.772 nan 8.270 nan 0.000 0.440 610 Q N 0.844 120.631 119.800 -0.021 0.000 2.079 610 Q HA -0.166 4.215 4.340 0.068 0.000 0.200 610 Q C 1.590 177.604 176.000 0.024 0.000 0.974 610 Q CA 1.393 57.238 55.803 0.069 0.000 0.840 610 Q CB 0.211 28.948 28.738 -0.001 0.000 0.898 610 Q HN 0.376 nan 8.270 nan 0.000 0.430 611 E N 0.138 120.319 120.200 -0.031 0.000 2.110 611 E HA -0.195 4.196 4.350 0.068 0.000 0.193 611 E C 1.977 178.555 176.600 -0.037 0.000 0.988 611 E CA 0.913 57.294 56.400 -0.031 0.000 0.804 611 E CB 0.033 29.709 29.700 -0.040 0.000 0.745 611 E HN 0.388 nan 8.360 nan 0.000 0.458 612 I N 0.452 120.964 120.570 -0.097 0.000 2.142 612 I HA -0.261 3.950 4.170 0.068 0.000 0.240 612 I C 2.190 178.274 176.117 -0.056 0.000 1.078 612 I CA 1.540 62.761 61.300 -0.131 0.000 1.343 612 I CB -1.073 36.766 38.000 -0.269 0.000 1.046 612 I HN 0.139 nan 8.210 nan 0.000 0.405 613 F N 0.776 120.710 119.950 -0.028 0.000 2.095 613 F HA -0.329 4.241 4.527 0.072 0.000 0.298 613 F C 2.842 178.578 175.800 -0.108 0.000 1.104 613 F CA 1.391 59.353 58.000 -0.063 0.000 1.232 613 F CB -0.369 38.594 39.000 -0.062 0.000 0.987 613 F HN 0.128 nan 8.300 nan 0.000 0.475 614 Q N 1.031 120.892 119.800 0.102 0.000 2.096 614 Q HA -0.236 4.145 4.340 0.068 0.000 0.204 614 Q C 1.778 177.804 176.000 0.043 0.000 0.982 614 Q CA 1.926 57.751 55.803 0.037 0.000 0.850 614 Q CB -0.363 28.383 28.738 0.014 0.000 0.901 614 Q HN 0.447 nan 8.270 nan 0.000 0.422 615 E N -0.501 119.721 120.200 0.036 0.000 2.031 615 E HA -0.228 4.163 4.350 0.068 0.000 0.193 615 E C 2.160 178.785 176.600 0.041 0.000 0.994 615 E CA 1.403 57.819 56.400 0.026 0.000 0.800 615 E CB -0.052 29.654 29.700 0.009 0.000 0.752 615 E HN 0.531 nan 8.360 nan 0.000 0.447 616 Q N 0.254 120.095 119.800 0.070 0.000 2.084 616 Q HA -0.164 4.217 4.340 0.068 0.000 0.202 616 Q C 2.399 178.441 176.000 0.071 0.000 0.978 616 Q CA 1.103 56.965 55.803 0.098 0.000 0.844 616 Q CB -0.143 28.706 28.738 0.186 0.000 0.898 616 Q HN 0.308 nan 8.270 nan 0.000 0.426 617 L N 0.240 121.501 121.223 0.064 0.000 2.093 617 L HA -0.148 4.233 4.340 0.068 0.000 0.208 617 L C 2.521 179.440 176.870 0.082 0.000 1.085 617 L CA 0.866 55.746 54.840 0.068 0.000 0.755 617 L CB -0.582 41.516 42.059 0.065 0.000 0.904 617 L HN 0.209 nan 8.230 nan 0.000 0.435 618 A N 0.053 122.907 122.820 0.057 0.000 1.972 618 A HA -0.109 4.252 4.320 0.068 0.000 0.219 618 A C 2.420 180.002 177.584 -0.004 0.000 1.169 618 A CA 1.536 53.594 52.037 0.035 0.000 0.635 618 A CB -0.559 18.458 19.000 0.029 0.000 0.810 618 A HN 0.391 nan 8.150 nan 0.000 0.446 619 A N -0.624 122.188 122.820 -0.014 0.000 2.168 619 A HA 0.330 4.691 4.320 0.068 0.000 0.215 619 A C 0.807 178.336 177.584 -0.090 0.000 1.152 619 A CA 0.461 52.477 52.037 -0.035 0.000 0.716 619 A CB -0.443 18.549 19.000 -0.012 0.000 0.794 619 A HN 0.265 nan 8.150 nan 0.000 0.465 620 V N 1.250 121.066 119.914 -0.163 0.000 2.427 620 V HA 0.103 4.264 4.120 0.068 0.000 0.268 620 V C -1.357 174.540 176.094 -0.328 0.000 1.046 620 V CA -0.961 61.124 62.300 -0.357 0.000 0.970 620 V CB 1.034 32.367 31.823 -0.817 0.000 1.001 620 V HN 0.242 nan 8.190 nan 0.000 0.476 621 P HA -0.174 nan 4.420 nan 0.000 0.215 621 P C 1.307 178.495 177.300 -0.186 0.000 1.163 621 P CA 1.192 64.188 63.100 -0.173 0.000 0.894 621 P CB 0.276 31.896 31.700 -0.133 0.000 0.791 622 E N -1.710 118.317 120.200 -0.288 0.000 2.401 622 E HA -0.109 4.282 4.350 0.068 0.000 0.199 622 E C 1.206 177.805 176.600 -0.002 0.000 1.023 622 E CA 0.842 57.127 56.400 -0.192 0.000 0.859 622 E CB -0.788 28.775 29.700 -0.228 0.000 0.780 622 E HN 0.439 nan 8.360 nan 0.000 0.523 623 F N 0.062 119.898 119.950 -0.190 0.000 2.664 623 F HA 0.105 4.670 4.527 0.064 0.000 0.303 623 F C 1.687 177.357 175.800 -0.217 0.000 1.092 623 F CA -0.757 57.088 58.000 -0.258 0.000 1.305 623 F CB 0.453 39.269 39.000 -0.307 0.000 1.054 623 F HN -0.083 nan 8.300 nan 0.000 0.565 624 Q N 0.618 120.419 119.800 0.001 0.000 2.197 624 Q HA -0.152 4.229 4.340 0.068 0.000 0.207 624 Q C 2.338 178.309 176.000 -0.049 0.000 0.984 624 Q CA 1.453 57.239 55.803 -0.028 0.000 0.869 624 Q CB -0.748 27.968 28.738 -0.036 0.000 0.906 624 Q HN 0.509 nan 8.270 nan 0.000 0.426 625 G N -0.238 108.517 108.800 -0.075 0.000 2.712 625 G HA2 0.070 4.071 3.960 0.068 0.000 0.212 625 G HA3 0.070 4.071 3.960 0.068 0.000 0.212 625 G C 0.680 175.488 174.900 -0.153 0.000 1.142 625 G CA -0.241 44.799 45.100 -0.100 0.000 0.789 625 G HN 0.158 nan 8.290 nan 0.000 0.535 626 L N 0.983 122.065 121.223 -0.235 0.000 2.439 626 L HA 0.400 4.781 4.340 0.068 0.000 0.269 626 L C 1.516 178.312 176.870 -0.122 0.000 1.179 626 L CA -0.465 54.173 54.840 -0.337 0.000 0.828 626 L CB 0.797 42.415 42.059 -0.734 0.000 1.106 626 L HN 0.163 nan 8.230 nan 0.000 0.467 627 G N 2.146 110.932 108.800 -0.024 0.000 2.508 627 G HA2 0.349 4.350 3.960 0.068 0.000 0.278 627 G HA3 0.349 4.350 3.960 0.068 0.000 0.278 627 G C -2.417 172.600 174.900 0.195 0.000 1.389 627 G CA -0.756 44.390 45.100 0.077 0.000 1.050 627 G HN 0.470 nan 8.290 nan 0.000 0.522 628 P HA 0.149 nan 4.420 nan 0.000 0.271 628 P C -0.358 177.011 177.300 0.115 0.000 1.216 628 P CA -0.514 62.671 63.100 0.142 0.000 0.776 628 P CB 1.205 32.947 31.700 0.070 0.000 0.881 629 L N 3.874 125.060 121.223 -0.062 0.000 2.513 629 L HA 0.042 4.423 4.340 0.068 0.000 0.272 629 L C 0.941 177.658 176.870 -0.255 0.000 1.187 629 L CA 0.310 54.855 54.840 -0.491 0.000 0.895 629 L CB -0.569 41.239 42.059 -0.419 0.000 1.147 629 L HN 0.306 nan 8.230 nan 0.000 0.483 630 F N 5.383 125.075 119.950 -0.430 0.000 2.262 630 F HA 0.201 4.769 4.527 0.068 0.000 0.292 630 F C 0.698 176.356 175.800 -0.236 0.000 1.081 630 F CA 1.051 58.894 58.000 -0.262 0.000 1.355 630 F CB 0.102 38.960 39.000 -0.236 0.000 1.069 630 F HN 0.631 nan 8.300 nan 0.000 0.506 631 K N -0.847 119.309 120.400 -0.408 0.000 2.642 631 K HA 0.525 4.886 4.320 0.068 0.000 0.290 631 K C -1.587 174.852 176.600 -0.269 0.000 1.006 631 K CA -0.823 55.221 56.287 -0.406 0.000 0.869 631 K CB 1.355 33.542 32.500 -0.522 0.000 1.499 631 K HN -0.128 nan 8.250 nan 0.000 0.403 632 S N 0.705 116.287 115.700 -0.197 0.000 2.548 632 S HA 0.447 4.958 4.470 0.068 0.000 0.286 632 S C -0.960 173.519 174.600 -0.202 0.000 1.098 632 S CA -0.890 57.171 58.200 -0.232 0.000 0.930 632 S CB 1.678 64.773 63.200 -0.174 0.000 1.070 632 S HN 0.722 nan 8.310 nan 0.000 0.480 633 S N 2.679 118.218 115.700 -0.268 0.000 2.560 633 S HA 0.141 4.652 4.470 0.068 0.000 0.284 633 S C -1.371 173.183 174.600 -0.076 0.000 1.327 633 S CA -0.632 57.472 58.200 -0.160 0.000 1.055 633 S CB -0.074 63.026 63.200 -0.167 0.000 0.868 633 S HN 0.631 nan 8.310 nan 0.000 0.506 634 P HA -0.056 nan 4.420 nan 0.000 0.218 634 P C 0.190 177.504 177.300 0.024 0.000 1.149 634 P CA 1.233 64.338 63.100 0.007 0.000 0.817 634 P CB 0.134 31.830 31.700 -0.006 0.000 0.785 635 E N -0.042 120.161 120.200 0.005 0.000 2.292 635 E HA 0.433 4.824 4.350 0.068 0.000 0.272 635 E C -2.764 173.835 176.600 -0.001 0.000 0.881 635 E CA -2.667 53.742 56.400 0.014 0.000 0.754 635 E CB 2.023 31.730 29.700 0.011 0.000 1.201 635 E HN -0.144 nan 8.360 nan 0.000 0.425 636 P HA 0.033 nan 4.420 nan 0.000 0.271 636 P C -1.188 176.112 177.300 0.001 0.000 1.218 636 P CA -0.426 62.670 63.100 -0.006 0.000 0.780 636 P CB 0.824 32.534 31.700 0.017 0.000 0.901 637 V N 2.256 122.168 119.914 -0.003 0.000 2.398 637 V HA 0.642 4.802 4.120 0.068 0.000 0.286 637 V C -0.246 175.872 176.094 0.039 0.000 1.026 637 V CA -0.807 61.503 62.300 0.018 0.000 0.868 637 V CB 0.717 32.551 31.823 0.017 0.000 0.982 637 V HN 0.707 nan 8.190 nan 0.000 0.443 638 A N 6.521 129.367 122.820 0.045 0.000 2.450 638 A HA 0.514 4.875 4.320 0.068 0.000 0.255 638 A C 0.528 178.156 177.584 0.074 0.000 1.096 638 A CA -0.207 51.866 52.037 0.059 0.000 0.778 638 A CB 0.251 19.281 19.000 0.050 0.000 1.031 638 A HN 1.011 nan 8.150 nan 0.000 0.494 639 L N 2.334 123.615 121.223 0.098 0.000 2.667 639 L HA 0.171 4.552 4.340 0.068 0.000 0.232 639 L C 0.820 177.764 176.870 0.123 0.000 1.138 639 L CA 0.490 55.396 54.840 0.110 0.000 0.921 639 L CB -0.374 41.767 42.059 0.136 0.000 1.180 639 L HN 0.924 nan 8.230 nan 0.000 0.487 640 T N -4.872 109.754 114.554 0.120 0.000 2.864 640 T HA 0.421 4.812 4.350 0.068 0.000 0.299 640 T C -0.305 174.456 174.700 0.102 0.000 1.166 640 T CA -0.957 61.231 62.100 0.147 0.000 1.007 640 T CB 2.406 71.393 68.868 0.198 0.000 1.219 640 T HN -0.201 nan 8.240 nan 0.000 0.506 641 E N 1.704 121.963 120.200 0.098 0.000 2.392 641 E HA 0.320 4.711 4.350 0.068 0.000 0.259 641 E C 0.665 177.297 176.600 0.053 0.000 1.108 641 E CA -0.098 56.342 56.400 0.066 0.000 0.916 641 E CB 0.895 30.631 29.700 0.060 0.000 0.989 641 E HN 0.860 nan 8.360 nan 0.000 0.432 642 S N 0.766 116.489 115.700 0.037 0.000 2.584 642 S HA 0.031 4.542 4.470 0.068 0.000 0.270 642 S C 0.275 174.885 174.600 0.017 0.000 1.346 642 S CA -0.402 57.813 58.200 0.025 0.000 1.018 642 S CB 0.447 63.659 63.200 0.020 0.000 0.899 642 S HN 0.550 nan 8.310 nan 0.000 0.542 643 E N -0.674 119.530 120.200 0.005 0.000 2.586 643 E HA -0.209 4.182 4.350 0.068 0.000 0.259 643 E C 0.198 176.790 176.600 -0.014 0.000 1.107 643 E CA 0.931 57.329 56.400 -0.005 0.000 0.754 643 E CB -2.506 27.194 29.700 0.001 0.000 1.335 643 E HN 0.961 nan 8.360 nan 0.000 0.411 644 T N -4.291 110.250 114.554 -0.021 0.000 2.889 644 T HA 0.379 4.770 4.350 0.068 0.000 0.278 644 T C 1.133 175.742 174.700 -0.151 0.000 0.995 644 T CA -0.438 61.636 62.100 -0.044 0.000 0.966 644 T CB 1.190 70.072 68.868 0.024 0.000 1.237 644 T HN 0.010 nan 8.240 nan 0.000 0.591 645 E N -0.134 119.896 120.200 -0.283 0.000 2.065 645 E HA -0.105 4.286 4.350 0.068 0.000 0.201 645 E C -0.317 175.797 176.600 -0.810 0.000 1.016 645 E CA 1.724 57.743 56.400 -0.636 0.000 0.818 645 E CB -0.278 28.828 29.700 -0.991 0.000 0.749 645 E HN 0.588 nan 8.360 nan 0.000 0.453 646 Y N -1.240 118.902 120.300 -0.263 0.000 2.549 646 Y HA 0.498 5.091 4.550 0.071 0.000 0.339 646 Y C -0.460 175.361 175.900 -0.132 0.000 1.053 646 Y CA -1.393 56.557 58.100 -0.250 0.000 1.105 646 Y CB 1.681 39.892 38.460 -0.415 0.000 1.258 646 Y HN -0.322 nan 8.280 nan 0.000 0.478 647 V N 4.428 124.389 119.914 0.078 0.000 2.376 647 V HA 0.361 4.522 4.120 0.068 0.000 0.287 647 V C -0.810 175.316 176.094 0.052 0.000 1.015 647 V CA -0.611 61.717 62.300 0.048 0.000 0.834 647 V CB 1.202 33.036 31.823 0.018 0.000 1.001 647 V HN 0.489 nan 8.190 nan 0.000 0.428 648 I N 5.493 126.106 120.570 0.071 0.000 2.411 648 I HA 0.523 4.734 4.170 0.068 0.000 0.284 648 I C 0.002 176.187 176.117 0.113 0.000 1.012 648 I CA -0.458 60.895 61.300 0.089 0.000 1.119 648 I CB 1.762 39.817 38.000 0.091 0.000 1.261 648 I HN 0.545 nan 8.210 nan 0.000 0.448 649 R N 4.155 124.716 120.500 0.103 0.000 2.393 649 R HA 0.496 4.877 4.340 0.068 0.000 0.315 649 R C -0.808 175.522 176.300 0.051 0.000 0.952 649 R CA -0.428 55.716 56.100 0.072 0.000 0.842 649 R CB 2.316 32.642 30.300 0.044 0.000 1.163 649 R HN 0.598 nan 8.270 nan 0.000 0.450 650 C N 2.594 121.902 119.300 0.014 0.000 2.319 650 C HA 0.562 5.063 4.460 0.068 0.000 0.335 650 C C 0.059 174.930 174.990 -0.199 0.000 1.274 650 C CA 0.106 59.033 59.018 -0.152 0.000 1.806 650 C CB 0.893 28.554 27.740 -0.132 0.000 2.329 650 C HN 0.780 nan 8.230 nan 0.000 0.524 651 T N 5.492 119.846 114.554 -0.333 0.000 2.841 651 T HA 0.393 4.784 4.350 0.068 0.000 0.283 651 T C -0.884 173.443 174.700 -0.622 0.000 1.000 651 T CA -0.467 61.373 62.100 -0.434 0.000 0.977 651 T CB 1.095 69.652 68.868 -0.518 0.000 0.979 651 T HN 0.668 nan 8.240 nan 0.000 0.446 652 K N 3.111 123.175 120.400 -0.559 0.000 2.240 652 K HA 0.367 4.728 4.320 0.068 0.000 0.271 652 K C -0.553 175.609 176.600 -0.730 0.000 1.018 652 K CA -0.862 55.095 56.287 -0.549 0.000 0.874 652 K CB 0.729 33.074 32.500 -0.259 0.000 1.098 652 K HN 0.579 nan 8.250 nan 0.000 0.458 653 H N 1.647 120.442 119.070 -0.459 0.000 2.511 653 H HA 0.205 4.800 4.556 0.066 0.000 0.328 653 H C -0.440 174.626 175.328 -0.437 0.000 1.044 653 H CA -0.488 55.284 56.048 -0.460 0.000 1.212 653 H CB 1.602 31.131 29.762 -0.387 0.000 1.428 653 H HN 0.442 nan 8.280 nan 0.000 0.483 654 T N 4.974 119.321 114.554 -0.346 0.000 2.767 654 T HA 0.390 4.781 4.350 0.068 0.000 0.284 654 T C 0.034 174.524 174.700 -0.349 0.000 0.973 654 T CA -0.348 61.592 62.100 -0.267 0.000 0.996 654 T CB 0.321 69.073 68.868 -0.192 0.000 0.927 654 T HN 0.213 nan 8.240 nan 0.000 0.456 655 F N 0.338 120.241 119.950 -0.078 0.000 2.585 655 F HA 0.377 4.946 4.527 0.070 0.000 0.350 655 F C 2.102 177.863 175.800 -0.064 0.000 1.074 655 F CA -1.044 56.936 58.000 -0.033 0.000 1.032 655 F CB 0.556 39.532 39.000 -0.040 0.000 1.330 655 F HN 0.437 nan 8.300 nan 0.000 0.495 656 T N -0.624 114.021 114.554 0.151 0.000 2.720 656 T HA -0.157 4.234 4.350 0.068 0.000 0.268 656 T C 0.572 175.272 174.700 -0.000 0.000 1.037 656 T CA 1.897 63.999 62.100 0.004 0.000 1.144 656 T CB -0.159 68.720 68.868 0.019 0.000 0.864 656 T HN 0.451 nan 8.240 nan 0.000 0.444 657 D N -0.559 119.865 120.400 0.040 0.000 2.540 657 D HA 0.210 4.891 4.640 0.068 0.000 0.229 657 D C -0.252 175.791 176.300 -0.429 0.000 1.250 657 D CA -0.040 53.862 54.000 -0.163 0.000 0.817 657 D CB 0.681 41.346 40.800 -0.225 0.000 1.060 657 D HN 0.423 nan 8.370 nan 0.000 0.508 658 H N -0.845 118.236 119.070 0.018 0.000 2.960 658 H HA 0.569 5.162 4.556 0.062 0.000 0.338 658 H C -0.566 174.791 175.328 0.048 0.000 1.261 658 H CA -0.589 55.451 56.048 -0.013 0.000 1.136 658 H CB 1.836 31.499 29.762 -0.164 0.000 1.875 658 H HN -0.241 nan 8.280 nan 0.000 0.550 659 M N 1.173 120.839 119.600 0.111 0.000 2.446 659 M HA 0.472 4.993 4.480 0.068 0.000 0.294 659 M C -1.470 174.653 176.300 -0.296 0.000 1.158 659 M CA -0.926 54.310 55.300 -0.107 0.000 0.899 659 M CB 3.044 35.473 32.600 -0.285 0.000 1.687 659 M HN 0.196 nan 8.290 nan 0.000 0.455 660 V N 2.710 122.427 119.914 -0.328 0.000 2.495 660 V HA 0.544 4.705 4.120 0.068 0.000 0.298 660 V C -1.234 174.590 176.094 -0.449 0.000 1.031 660 V CA -0.487 61.635 62.300 -0.297 0.000 0.871 660 V CB 1.958 33.669 31.823 -0.186 0.000 0.988 660 V HN 0.617 nan 8.190 nan 0.000 0.432 661 F N 3.165 123.095 119.950 -0.034 0.000 2.402 661 F HA 0.496 5.059 4.527 0.060 0.000 0.355 661 F C 0.327 175.905 175.800 -0.369 0.000 1.123 661 F CA -0.285 57.521 58.000 -0.323 0.000 1.021 661 F CB 1.491 40.248 39.000 -0.406 0.000 1.160 661 F HN 0.408 nan 8.300 nan 0.000 0.451 662 Q N 4.069 123.673 119.800 -0.327 0.000 2.257 662 Q HA 0.483 4.864 4.340 0.068 0.000 0.255 662 Q C -1.768 173.881 176.000 -0.584 0.000 0.920 662 Q CA -0.543 55.089 55.803 -0.285 0.000 0.927 662 Q CB 0.954 29.695 28.738 0.005 0.000 1.229 662 Q HN 0.589 nan 8.270 nan 0.000 0.433 663 F N 2.771 122.650 119.950 -0.119 0.000 2.445 663 F HA 0.298 4.863 4.527 0.063 0.000 0.348 663 F C -0.434 175.301 175.800 -0.107 0.000 1.125 663 F CA -1.018 56.935 58.000 -0.078 0.000 0.983 663 F CB 1.457 40.428 39.000 -0.048 0.000 1.198 663 F HN 0.380 nan 8.300 nan 0.000 0.436 664 D N 3.378 123.822 120.400 0.075 0.000 2.347 664 D HA 0.296 4.977 4.640 0.068 0.000 0.235 664 D C -0.670 175.655 176.300 0.040 0.000 1.149 664 D CA 0.078 54.098 54.000 0.034 0.000 0.850 664 D CB 1.157 41.976 40.800 0.031 0.000 1.061 664 D HN 0.374 nan 8.370 nan 0.000 0.487 665 C N 2.118 121.423 119.300 0.009 0.000 2.382 665 C HA 0.665 5.166 4.460 0.068 0.000 0.327 665 C C 0.495 175.465 174.990 -0.033 0.000 1.250 665 C CA -0.671 58.334 59.018 -0.023 0.000 1.707 665 C CB 1.159 28.852 27.740 -0.079 0.000 2.272 665 C HN 0.461 nan 8.230 nan 0.000 0.506 666 T N 2.386 116.930 114.554 -0.017 0.000 2.841 666 T HA 0.302 4.693 4.350 0.068 0.000 0.285 666 T C -0.556 174.167 174.700 0.039 0.000 0.991 666 T CA -0.296 61.794 62.100 -0.015 0.000 0.966 666 T CB 1.037 69.888 68.868 -0.028 0.000 0.962 666 T HN 0.711 nan 8.240 nan 0.000 0.438 667 N N 1.715 120.437 118.700 0.037 0.000 2.414 667 N HA 0.195 4.976 4.740 0.068 0.000 0.256 667 N C 1.020 176.565 175.510 0.057 0.000 1.029 667 N CA -0.490 52.630 53.050 0.115 0.000 0.948 667 N CB 1.046 39.587 38.487 0.090 0.000 1.102 667 N HN 0.614 nan 8.380 nan 0.000 0.496 668 T N 1.178 115.735 114.554 0.005 0.000 3.163 668 T HA 0.236 4.627 4.350 0.068 0.000 0.252 668 T C 0.474 175.305 174.700 0.219 0.000 1.056 668 T CA -0.192 61.952 62.100 0.072 0.000 0.947 668 T CB -0.486 68.373 68.868 -0.015 0.000 1.016 668 T HN 0.319 nan 8.240 nan 0.000 0.554 669 L N 2.875 124.174 121.223 0.126 0.000 2.295 669 L HA 0.472 4.853 4.340 0.068 0.000 0.285 669 L C 1.389 178.224 176.870 -0.058 0.000 1.035 669 L CA -0.801 54.042 54.840 0.005 0.000 0.806 669 L CB 1.297 43.313 42.059 -0.071 0.000 1.214 669 L HN 0.330 nan 8.230 nan 0.000 0.426 670 N N 1.097 119.531 118.700 -0.443 0.000 2.412 670 N HA -0.112 4.669 4.740 0.068 0.000 0.184 670 N C 0.287 175.628 175.510 -0.283 0.000 1.101 670 N CA 0.212 52.848 53.050 -0.690 0.000 0.881 670 N CB 0.279 38.073 38.487 -1.155 0.000 0.969 670 N HN 0.717 nan 8.380 nan 0.000 0.459 671 D N 0.385 120.684 120.400 -0.167 0.000 2.388 671 D HA -0.020 4.661 4.640 0.068 0.000 0.221 671 D C 0.127 176.404 176.300 -0.039 0.000 1.133 671 D CA -0.112 53.835 54.000 -0.090 0.000 0.831 671 D CB 0.158 40.916 40.800 -0.070 0.000 0.962 671 D HN 0.638 nan 8.370 nan 0.000 0.502 672 Q N -1.390 118.393 119.800 -0.028 0.000 2.630 672 Q HA 0.554 4.935 4.340 0.068 0.000 0.295 672 Q C -1.671 174.337 176.000 0.013 0.000 0.944 672 Q CA -0.831 54.972 55.803 0.001 0.000 0.766 672 Q CB 1.508 30.256 28.738 0.017 0.000 1.471 672 Q HN -0.148 nan 8.270 nan 0.000 0.416 673 T N 1.354 115.913 114.554 0.008 0.000 2.952 673 T HA 0.507 4.898 4.350 0.068 0.000 0.305 673 T C -0.830 173.860 174.700 -0.016 0.000 1.064 673 T CA -0.665 61.439 62.100 0.005 0.000 1.008 673 T CB 0.901 69.774 68.868 0.008 0.000 1.078 673 T HN 0.449 nan 8.240 nan 0.000 0.459 674 L N 2.714 123.909 121.223 -0.046 0.000 2.322 674 L HA 0.672 5.053 4.340 0.068 0.000 0.279 674 L C 0.256 177.104 176.870 -0.036 0.000 1.036 674 L CA -0.806 53.991 54.840 -0.071 0.000 0.807 674 L CB 1.354 43.250 42.059 -0.272 0.000 1.226 674 L HN 0.621 nan 8.230 nan 0.000 0.433 675 E N 1.138 121.341 120.200 0.006 0.000 2.392 675 E HA 0.215 4.606 4.350 0.068 0.000 0.269 675 E C -0.774 175.841 176.600 0.024 0.000 0.924 675 E CA -1.037 55.367 56.400 0.006 0.000 0.784 675 E CB 1.779 31.481 29.700 0.004 0.000 1.292 675 E HN 0.561 nan 8.360 nan 0.000 0.447 676 N N 0.345 119.054 118.700 0.014 0.000 2.688 676 N HA -0.169 4.612 4.740 0.068 0.000 0.258 676 N C -1.558 173.967 175.510 0.024 0.000 1.016 676 N CA 0.276 53.336 53.050 0.017 0.000 0.747 676 N CB -0.851 37.642 38.487 0.011 0.000 0.895 676 N HN 0.259 nan 8.380 nan 0.000 0.543 677 V N 0.785 120.707 119.914 0.014 0.000 2.465 677 V HA 0.680 4.841 4.120 0.068 0.000 0.279 677 V C 0.979 177.062 176.094 -0.018 0.000 1.045 677 V CA 0.215 62.517 62.300 0.003 0.000 0.938 677 V CB 1.432 33.214 31.823 -0.067 0.000 0.986 677 V HN 0.569 nan 8.190 nan 0.000 0.467 678 T N 1.356 115.879 114.554 -0.052 0.000 2.838 678 T HA 0.747 5.138 4.350 0.068 0.000 0.292 678 T C -1.054 173.525 174.700 -0.202 0.000 1.113 678 T CA -0.778 61.269 62.100 -0.089 0.000 1.008 678 T CB 1.974 70.762 68.868 -0.133 0.000 1.259 678 T HN 0.247 nan 8.240 nan 0.000 0.520 679 V N 2.507 122.250 119.914 -0.285 0.000 2.349 679 V HA 0.383 4.544 4.120 0.068 0.000 0.284 679 V C -0.350 175.602 176.094 -0.238 0.000 1.014 679 V CA -0.817 61.211 62.300 -0.454 0.000 0.826 679 V CB 1.317 32.403 31.823 -1.228 0.000 1.009 679 V HN 0.834 nan 8.190 nan 0.000 0.431 680 Q N 4.956 124.618 119.800 -0.230 0.000 2.332 680 Q HA 0.504 4.885 4.340 0.068 0.000 0.263 680 Q C -0.551 175.496 176.000 0.078 0.000 0.979 680 Q CA 0.356 56.092 55.803 -0.112 0.000 0.885 680 Q CB 1.581 30.217 28.738 -0.169 0.000 1.218 680 Q HN 0.646 nan 8.270 nan 0.000 0.405 681 M N 1.795 121.553 119.600 0.263 0.000 2.326 681 M HA 0.294 4.815 4.480 0.068 0.000 0.306 681 M C -0.521 175.944 176.300 0.275 0.000 1.054 681 M CA -0.783 54.647 55.300 0.216 0.000 0.922 681 M CB 2.202 34.876 32.600 0.123 0.000 1.632 681 M HN 0.325 nan 8.290 nan 0.000 0.436 682 E N 5.229 125.572 120.200 0.238 0.000 2.141 682 E HA 0.469 4.860 4.350 0.068 0.000 0.259 682 E C -2.612 174.048 176.600 0.101 0.000 0.883 682 E CA -1.789 54.711 56.400 0.166 0.000 0.744 682 E CB 1.545 31.299 29.700 0.091 0.000 1.150 682 E HN 0.175 nan 8.360 nan 0.000 0.420 683 P HA 0.184 nan 4.420 nan 0.000 0.281 683 P C -0.099 177.077 177.300 -0.206 0.000 1.249 683 P CA -0.329 62.566 63.100 -0.341 0.000 0.810 683 P CB 1.913 33.472 31.700 -0.236 0.000 1.008 684 S N 0.157 115.687 115.700 -0.283 0.000 2.404 684 S HA 0.007 4.518 4.470 0.068 0.000 0.223 684 S C 0.939 175.499 174.600 -0.067 0.000 1.040 684 S CA 0.706 58.826 58.200 -0.134 0.000 0.957 684 S CB -0.083 63.039 63.200 -0.129 0.000 0.826 684 S HN 0.521 nan 8.310 nan 0.000 0.491 685 E N 0.881 121.046 120.200 -0.059 0.000 2.790 685 E HA 0.462 4.853 4.350 0.068 0.000 0.256 685 E C 0.074 176.743 176.600 0.115 0.000 1.246 685 E CA -0.339 56.100 56.400 0.065 0.000 1.041 685 E CB 0.236 30.040 29.700 0.173 0.000 1.272 685 E HN 0.138 nan 8.360 nan 0.000 0.603 686 A N 0.923 123.813 122.820 0.116 0.000 3.019 686 A HA 0.095 4.456 4.320 0.068 0.000 0.262 686 A C -0.665 176.977 177.584 0.098 0.000 1.509 686 A CA -0.021 52.064 52.037 0.080 0.000 1.159 686 A CB -1.098 17.913 19.000 0.017 0.000 1.042 686 A HN 0.301 nan 8.150 nan 0.000 0.641 687 Y N 0.476 120.814 120.300 0.064 0.000 2.404 687 Y HA 0.253 4.835 4.550 0.054 0.000 0.344 687 Y C 0.780 176.779 175.900 0.165 0.000 0.995 687 Y CA -0.220 57.974 58.100 0.157 0.000 1.201 687 Y CB 0.695 39.338 38.460 0.306 0.000 1.151 687 Y HN 0.505 nan 8.280 nan 0.000 0.517 688 E N 3.340 123.680 120.200 0.233 0.000 2.167 688 E HA 0.304 4.695 4.350 0.068 0.000 0.284 688 E C -1.093 175.621 176.600 0.191 0.000 1.016 688 E CA -0.566 55.940 56.400 0.178 0.000 0.817 688 E CB 0.884 30.644 29.700 0.099 0.000 1.080 688 E HN 0.400 nan 8.360 nan 0.000 0.397 689 V N 7.040 127.056 119.914 0.170 0.000 2.479 689 V HA -0.013 4.148 4.120 0.068 0.000 0.281 689 V C 1.173 177.271 176.094 0.008 0.000 1.031 689 V CA 0.403 62.751 62.300 0.080 0.000 1.038 689 V CB 0.790 32.630 31.823 0.029 0.000 0.981 689 V HN 0.785 nan 8.190 nan 0.000 0.478 690 L N 3.860 125.074 121.223 -0.015 0.000 2.470 690 L HA 0.337 4.718 4.340 0.068 0.000 0.219 690 L C 0.702 177.542 176.870 -0.051 0.000 1.071 690 L CA 0.536 55.370 54.840 -0.009 0.000 0.850 690 L CB 0.667 42.745 42.059 0.032 0.000 1.040 690 L HN 0.708 nan 8.230 nan 0.000 0.475 691 C N -0.897 118.324 119.300 -0.132 0.000 3.241 691 C HA 0.438 4.938 4.460 0.068 0.000 0.348 691 C C -1.717 173.182 174.990 -0.152 0.000 1.180 691 C CA -0.861 58.111 59.018 -0.076 0.000 1.273 691 C CB 0.864 28.637 27.740 0.056 0.000 1.620 691 C HN 0.232 nan 8.230 nan 0.000 0.510 692 Y N 3.606 123.998 120.300 0.154 0.000 2.326 692 Y HA 0.574 5.162 4.550 0.063 0.000 0.331 692 Y C 0.100 176.085 175.900 0.142 0.000 0.962 692 Y CA -0.783 57.416 58.100 0.164 0.000 1.167 692 Y CB 1.933 40.459 38.460 0.111 0.000 1.148 692 Y HN 0.498 nan 8.280 nan 0.000 0.463 693 V N 6.526 126.647 119.914 0.346 0.000 2.328 693 V HA 0.324 4.485 4.120 0.068 0.000 0.278 693 V C -2.143 174.094 176.094 0.239 0.000 1.021 693 V CA -2.068 60.368 62.300 0.227 0.000 0.838 693 V CB 0.948 32.868 31.823 0.162 0.000 0.999 693 V HN 0.545 nan 8.190 nan 0.000 0.447 694 P HA 0.330 nan 4.420 nan 0.000 0.276 694 P C -0.642 176.705 177.300 0.078 0.000 1.244 694 P CA -0.350 62.810 63.100 0.100 0.000 0.801 694 P CB 1.431 33.168 31.700 0.062 0.000 1.006 695 A N 3.229 126.074 122.820 0.043 0.000 2.276 695 A HA 0.229 4.590 4.320 0.068 0.000 0.300 695 A C 1.554 179.146 177.584 0.012 0.000 1.235 695 A CA -0.602 51.447 52.037 0.020 0.000 0.867 695 A CB -0.052 18.940 19.000 -0.012 0.000 1.137 695 A HN 0.453 nan 8.150 nan 0.000 0.527 696 R N 1.207 121.717 120.500 0.016 0.000 2.073 696 R HA -0.038 4.343 4.340 0.068 0.000 0.234 696 R C 0.539 176.840 176.300 0.001 0.000 1.134 696 R CA 1.599 57.706 56.100 0.011 0.000 0.952 696 R CB -0.013 30.294 30.300 0.012 0.000 0.850 696 R HN 0.621 nan 8.270 nan 0.000 0.433 697 S N -0.384 115.313 115.700 -0.005 0.000 2.546 697 S HA 0.422 4.933 4.470 0.068 0.000 0.272 697 S C -1.228 173.360 174.600 -0.021 0.000 1.140 697 S CA -0.766 57.428 58.200 -0.011 0.000 0.920 697 S CB 1.256 64.454 63.200 -0.003 0.000 1.083 697 S HN 0.121 nan 8.310 nan 0.000 0.476 698 L N 5.202 126.405 121.223 -0.033 0.000 2.457 698 L HA 0.423 4.804 4.340 0.068 0.000 0.252 698 L C -2.486 174.376 176.870 -0.014 0.000 1.132 698 L CA -1.795 53.022 54.840 -0.040 0.000 0.938 698 L CB 1.397 43.406 42.059 -0.083 0.000 1.246 698 L HN 0.415 nan 8.230 nan 0.000 0.476 699 P HA -0.017 nan 4.420 nan 0.000 0.275 699 P C -0.606 176.739 177.300 0.075 0.000 1.266 699 P CA -0.401 62.725 63.100 0.043 0.000 0.793 699 P CB 0.391 32.115 31.700 0.039 0.000 1.074 700 Y N 1.895 122.181 120.300 -0.023 0.000 2.881 700 Y HA -0.162 4.429 4.550 0.068 0.000 0.335 700 Y C 1.127 177.014 175.900 -0.022 0.000 1.263 700 Y CA 0.603 58.688 58.100 -0.025 0.000 1.572 700 Y CB -0.981 37.465 38.460 -0.023 0.000 1.237 700 Y HN 0.409 nan 8.280 nan 0.000 0.568 701 N N 3.342 121.751 118.700 -0.486 0.000 2.661 701 N HA -0.292 4.489 4.740 0.068 0.000 0.249 701 N C -0.995 174.375 175.510 -0.234 0.000 1.142 701 N CA 1.513 54.281 53.050 -0.470 0.000 0.727 701 N CB -0.819 37.207 38.487 -0.769 0.000 1.099 701 N HN 0.796 nan 8.380 nan 0.000 0.558 702 Q N 0.091 119.810 119.800 -0.134 0.000 2.506 702 Q HA 0.323 4.704 4.340 0.068 0.000 0.242 702 Q C -2.432 173.535 176.000 -0.055 0.000 1.060 702 Q CA -1.516 54.240 55.803 -0.079 0.000 0.826 702 Q CB 1.217 29.927 28.738 -0.047 0.000 1.169 702 Q HN 0.083 nan 8.270 nan 0.000 0.521 703 P HA -0.045 nan 4.420 nan 0.000 0.264 703 P C -0.197 177.089 177.300 -0.024 0.000 1.179 703 P CA 0.334 63.413 63.100 -0.035 0.000 0.763 703 P CB 0.689 32.373 31.700 -0.027 0.000 0.806 704 G N 0.722 109.507 108.800 -0.025 0.000 2.680 704 G HA2 0.641 4.642 3.960 0.068 0.000 0.290 704 G HA3 0.641 4.642 3.960 0.068 0.000 0.290 704 G C -1.491 173.394 174.900 -0.026 0.000 1.355 704 G CA -0.468 44.620 45.100 -0.020 0.000 0.903 704 G HN 0.350 nan 8.290 nan 0.000 0.474 705 T N -0.457 114.077 114.554 -0.034 0.000 2.861 705 T HA 0.581 4.972 4.350 0.068 0.000 0.287 705 T C -0.242 174.375 174.700 -0.138 0.000 1.003 705 T CA -0.363 61.672 62.100 -0.108 0.000 0.977 705 T CB 0.880 69.654 68.868 -0.156 0.000 0.996 705 T HN 1.152 nan 8.240 nan 0.000 0.448 706 C N 1.801 121.002 119.300 -0.166 0.000 2.889 706 C HA 0.956 5.457 4.460 0.068 0.000 0.307 706 C C -1.636 173.333 174.990 -0.034 0.000 1.251 706 C CA -1.120 57.888 59.018 -0.017 0.000 1.593 706 C CB 0.090 27.880 27.740 0.083 0.000 2.104 706 C HN 0.850 nan 8.230 nan 0.000 0.476 707 Y N -0.675 119.849 120.300 0.373 0.000 2.576 707 Y HA 0.717 5.306 4.550 0.065 0.000 0.346 707 Y C 0.311 176.511 175.900 0.499 0.000 1.018 707 Y CA -0.645 57.734 58.100 0.464 0.000 1.050 707 Y CB 2.388 41.151 38.460 0.505 0.000 1.280 707 Y HN 0.760 nan 8.280 nan 0.000 0.474 708 T N 3.201 118.159 114.554 0.675 0.000 2.881 708 T HA 0.439 4.830 4.350 0.068 0.000 0.291 708 T C -1.564 173.320 174.700 0.308 0.000 0.990 708 T CA -0.487 61.891 62.100 0.464 0.000 0.976 708 T CB 0.989 70.192 68.868 0.558 0.000 0.970 708 T HN 0.440 nan 8.240 nan 0.000 0.438 709 L N 5.876 127.180 121.223 0.135 0.000 2.309 709 L HA 0.892 5.273 4.340 0.068 0.000 0.282 709 L C -0.555 176.345 176.870 0.050 0.000 1.036 709 L CA -0.536 54.304 54.840 0.000 0.000 0.806 709 L CB 1.185 43.206 42.059 -0.064 0.000 1.220 709 L HN 0.534 nan 8.230 nan 0.000 0.429 710 V N 1.936 121.912 119.914 0.104 0.000 3.114 710 V HA 0.998 5.159 4.120 0.068 0.000 0.308 710 V C -0.451 175.786 176.094 0.238 0.000 1.168 710 V CA -0.360 62.073 62.300 0.221 0.000 1.015 710 V CB 1.242 33.314 31.823 0.415 0.000 1.050 710 V HN 1.170 nan 8.190 nan 0.000 0.433 711 A N 3.432 126.364 122.820 0.187 0.000 2.303 711 A HA 0.848 5.209 4.320 0.068 0.000 0.317 711 A C -0.190 177.347 177.584 -0.078 0.000 1.149 711 A CA -0.817 51.214 52.037 -0.011 0.000 0.822 711 A CB 0.647 19.625 19.000 -0.037 0.000 1.131 711 A HN 1.053 nan 8.150 nan 0.000 0.493 712 L N 2.594 123.673 121.223 -0.241 0.000 2.436 712 L HA 0.305 4.686 4.340 0.068 0.000 0.265 712 L C -1.706 174.926 176.870 -0.397 0.000 1.168 712 L CA -1.736 52.855 54.840 -0.415 0.000 0.815 712 L CB 0.460 42.382 42.059 -0.228 0.000 1.109 712 L HN 0.526 nan 8.230 nan 0.000 0.462 713 P HA 0.005 nan 4.420 nan 0.000 0.262 713 P C -0.574 176.627 177.300 -0.165 0.000 1.182 713 P CA 0.201 63.139 63.100 -0.271 0.000 0.761 713 P CB 0.975 32.532 31.700 -0.239 0.000 0.795 714 K N 2.358 122.692 120.400 -0.110 0.000 2.108 714 K HA -0.071 4.290 4.320 0.068 0.000 0.204 714 K C 2.111 178.676 176.600 -0.058 0.000 1.036 714 K CA 0.710 56.949 56.287 -0.080 0.000 0.965 714 K CB -0.197 32.266 32.500 -0.062 0.000 0.804 714 K HN 0.503 nan 8.250 nan 0.000 0.454 715 E N 1.607 121.781 120.200 -0.043 0.000 2.048 715 E HA -0.242 4.149 4.350 0.068 0.000 0.202 715 E C 0.309 176.891 176.600 -0.031 0.000 1.021 715 E CA 1.669 58.051 56.400 -0.030 0.000 0.825 715 E CB -0.589 29.099 29.700 -0.019 0.000 0.756 715 E HN 0.145 nan 8.360 nan 0.000 0.454 716 D N 0.989 121.368 120.400 -0.035 0.000 2.458 716 D HA 0.255 4.936 4.640 0.068 0.000 0.258 716 D C -2.177 174.096 176.300 -0.045 0.000 1.134 716 D CA -2.725 51.257 54.000 -0.031 0.000 0.915 716 D CB 1.440 42.231 40.800 -0.015 0.000 1.028 716 D HN -0.221 nan 8.370 nan 0.000 0.508 717 P HA -0.089 nan 4.420 nan 0.000 0.227 717 P C 0.999 178.270 177.300 -0.048 0.000 1.145 717 P CA 0.907 63.971 63.100 -0.059 0.000 0.769 717 P CB 0.388 32.055 31.700 -0.056 0.000 0.769 718 T N -1.122 113.412 114.554 -0.034 0.000 3.014 718 T HA 0.084 4.474 4.350 0.068 0.000 0.263 718 T C 1.242 175.942 174.700 -0.000 0.000 1.078 718 T CA 0.602 62.692 62.100 -0.016 0.000 1.135 718 T CB -0.353 68.513 68.868 -0.003 0.000 0.895 718 T HN 0.025 nan 8.240 nan 0.000 0.480 719 A N 2.144 124.965 122.820 0.002 0.000 3.051 719 A HA 0.328 4.689 4.320 0.068 0.000 0.257 719 A C 1.909 179.542 177.584 0.083 0.000 1.785 719 A CA -0.167 51.894 52.037 0.041 0.000 1.420 719 A CB -0.961 18.066 19.000 0.045 0.000 1.063 719 A HN 0.417 nan 8.150 nan 0.000 0.630 720 V N -2.010 117.925 119.914 0.035 0.000 2.548 720 V HA 0.157 4.318 4.120 0.068 0.000 0.249 720 V C 1.277 177.496 176.094 0.208 0.000 1.055 720 V CA 0.814 63.133 62.300 0.031 0.000 1.065 720 V CB -1.386 30.218 31.823 -0.364 0.000 0.681 720 V HN 0.767 nan 8.190 nan 0.000 0.462 721 A N -0.401 122.498 122.820 0.132 0.000 2.462 721 A HA 0.566 4.927 4.320 0.068 0.000 0.243 721 A C -0.097 177.544 177.584 0.095 0.000 1.076 721 A CA 0.518 52.624 52.037 0.117 0.000 0.773 721 A CB 0.153 19.218 19.000 0.108 0.000 1.010 721 A HN 1.109 nan 8.150 nan 0.000 0.493 722 C N 0.803 120.100 119.300 -0.006 0.000 3.302 722 C HA 0.692 5.193 4.460 0.068 0.000 0.347 722 C C -0.504 174.329 174.990 -0.261 0.000 1.218 722 C CA -0.183 58.715 59.018 -0.199 0.000 1.234 722 C CB 1.036 28.489 27.740 -0.477 0.000 1.551 722 C HN 1.015 nan 8.230 nan 0.000 0.501 723 T N 3.821 118.171 114.554 -0.341 0.000 2.824 723 T HA 0.685 5.076 4.350 0.068 0.000 0.282 723 T C -1.160 173.316 174.700 -0.374 0.000 0.993 723 T CA 0.002 61.971 62.100 -0.218 0.000 0.967 723 T CB 0.732 69.545 68.868 -0.093 0.000 0.960 723 T HN 0.406 nan 8.240 nan 0.000 0.441 724 F N 1.454 121.338 119.950 -0.110 0.000 2.458 724 F HA 0.535 5.093 4.527 0.051 0.000 0.336 724 F C 0.889 176.647 175.800 -0.071 0.000 1.114 724 F CA -0.822 57.108 58.000 -0.116 0.000 0.987 724 F CB 1.793 40.658 39.000 -0.224 0.000 1.130 724 F HN 0.403 nan 8.300 nan 0.000 0.458 725 S N 2.663 118.439 115.700 0.126 0.000 2.489 725 S HA 0.484 4.995 4.470 0.068 0.000 0.277 725 S C -0.778 173.867 174.600 0.075 0.000 1.230 725 S CA -0.430 57.813 58.200 0.072 0.000 1.053 725 S CB -0.071 63.154 63.200 0.043 0.000 0.955 725 S HN 0.698 nan 8.310 nan 0.000 0.488 726 C N 5.059 124.383 119.300 0.040 0.000 2.351 726 C HA 0.771 5.272 4.460 0.068 0.000 0.326 726 C C -0.506 174.470 174.990 -0.024 0.000 1.272 726 C CA -0.727 58.288 59.018 -0.005 0.000 1.650 726 C CB 0.420 28.151 27.740 -0.014 0.000 2.257 726 C HN 0.686 nan 8.230 nan 0.000 0.505 727 V N 5.092 124.973 119.914 -0.056 0.000 2.612 727 V HA 0.418 4.579 4.120 0.068 0.000 0.301 727 V C -0.077 175.973 176.094 -0.072 0.000 1.059 727 V CA -0.422 61.854 62.300 -0.039 0.000 0.886 727 V CB 1.579 33.379 31.823 -0.038 0.000 1.007 727 V HN 0.977 nan 8.190 nan 0.000 0.426 728 M N 3.202 122.800 119.600 -0.003 0.000 2.180 728 M HA 0.628 5.149 4.480 0.068 0.000 0.358 728 M C -0.625 175.736 176.300 0.102 0.000 1.233 728 M CA 0.038 55.336 55.300 -0.005 0.000 1.114 728 M CB 0.695 33.278 32.600 -0.028 0.000 1.594 728 M HN 0.406 nan 8.290 nan 0.000 0.467 729 K N 4.579 124.983 120.400 0.005 0.000 2.221 729 K HA 0.775 5.136 4.320 0.068 0.000 0.258 729 K C -1.327 175.285 176.600 0.020 0.000 0.944 729 K CA -0.433 55.785 56.287 -0.116 0.000 0.823 729 K CB 1.743 34.134 32.500 -0.181 0.000 1.113 729 K HN 0.792 nan 8.250 nan 0.000 0.431 730 F N -2.337 117.541 119.950 -0.121 0.000 2.817 730 F HA 0.401 4.968 4.527 0.068 0.000 0.317 730 F C -0.920 174.809 175.800 -0.118 0.000 1.168 730 F CA -1.139 56.784 58.000 -0.128 0.000 0.911 730 F CB 1.166 40.065 39.000 -0.168 0.000 1.337 730 F HN 0.118 nan 8.300 nan 0.000 0.464 731 T N 1.893 116.511 114.554 0.108 0.000 2.771 731 T HA 0.622 5.013 4.350 0.068 0.000 0.281 731 T C -0.806 173.906 174.700 0.021 0.000 0.982 731 T CA -0.555 61.532 62.100 -0.022 0.000 0.978 731 T CB 1.458 70.314 68.868 -0.021 0.000 0.930 731 T HN 0.564 nan 8.240 nan 0.000 0.447 732 V N 4.703 124.499 119.914 -0.196 0.000 2.427 732 V HA 0.485 4.646 4.120 0.068 0.000 0.286 732 V C 0.086 176.037 176.094 -0.237 0.000 1.034 732 V CA -0.664 61.507 62.300 -0.215 0.000 0.893 732 V CB 1.336 32.882 31.823 -0.462 0.000 0.982 732 V HN 0.726 nan 8.190 nan 0.000 0.452 733 K N 2.676 123.021 120.400 -0.093 0.000 2.443 733 K HA 0.449 4.810 4.320 0.068 0.000 0.252 733 K C -1.222 175.372 176.600 -0.010 0.000 0.933 733 K CA -0.907 55.354 56.287 -0.044 0.000 0.792 733 K CB 2.107 34.594 32.500 -0.021 0.000 1.185 733 K HN 0.640 nan 8.250 nan 0.000 0.425 734 D N 1.091 121.500 120.400 0.015 0.000 2.449 734 D HA 0.028 4.709 4.640 0.068 0.000 0.236 734 D C -0.521 175.785 176.300 0.010 0.000 1.149 734 D CA 0.452 54.466 54.000 0.024 0.000 0.878 734 D CB 0.580 41.403 40.800 0.038 0.000 1.198 734 D HN 0.310 nan 8.370 nan 0.000 0.446 735 C N 2.004 121.305 119.300 0.001 0.000 2.888 735 C HA 0.305 4.805 4.460 0.068 0.000 0.308 735 C C -1.246 173.734 174.990 -0.017 0.000 1.213 735 C CA -0.842 58.172 59.018 -0.006 0.000 1.461 735 C CB 1.681 29.416 27.740 -0.008 0.000 1.934 735 C HN 0.618 nan 8.230 nan 0.000 0.474 736 D N 4.090 124.480 120.400 -0.016 0.000 2.325 736 D HA 0.241 4.922 4.640 0.068 0.000 0.251 736 D C -1.521 174.755 176.300 -0.039 0.000 1.196 736 D CA -1.124 52.863 54.000 -0.022 0.000 0.866 736 D CB 1.735 42.528 40.800 -0.012 0.000 1.101 736 D HN 0.347 nan 8.370 nan 0.000 0.476 737 P HA -0.105 nan 4.420 nan 0.000 0.221 737 P C 0.590 177.845 177.300 -0.074 0.000 1.141 737 P CA 1.118 64.161 63.100 -0.096 0.000 0.794 737 P CB 0.349 31.993 31.700 -0.093 0.000 0.764 738 T N -2.724 111.806 114.554 -0.040 0.000 3.571 738 T HA 0.237 4.628 4.350 0.068 0.000 0.292 738 T C 0.592 175.287 174.700 -0.008 0.000 0.994 738 T CA 0.516 62.603 62.100 -0.022 0.000 0.996 738 T CB -0.551 68.306 68.868 -0.020 0.000 1.185 738 T HN 0.135 nan 8.240 nan 0.000 0.482 739 T N -3.878 110.672 114.554 -0.006 0.000 3.172 739 T HA 0.351 4.741 4.350 0.068 0.000 0.261 739 T C 1.909 176.613 174.700 0.008 0.000 0.854 739 T CA 0.833 62.934 62.100 0.002 0.000 0.848 739 T CB -0.266 68.601 68.868 -0.001 0.000 1.267 739 T HN 0.767 nan 8.240 nan 0.000 0.581 740 G N 1.356 110.161 108.800 0.007 0.000 2.220 740 G HA2 -0.127 3.874 3.960 0.068 0.000 0.269 740 G HA3 -0.127 3.874 3.960 0.068 0.000 0.269 740 G C 0.212 175.120 174.900 0.013 0.000 0.977 740 G CA 1.061 46.172 45.100 0.018 0.000 0.634 740 G HN 1.391 nan 8.290 nan 0.000 0.539 741 E N 0.106 120.310 120.200 0.007 0.000 2.265 741 E HA 0.699 5.090 4.350 0.068 0.000 0.272 741 E C 0.382 176.985 176.600 0.005 0.000 1.067 741 E CA 0.601 57.005 56.400 0.006 0.000 0.900 741 E CB 0.574 30.277 29.700 0.005 0.000 1.017 741 E HN 2.016 nan 8.360 nan 0.000 0.431 742 A N 3.972 126.796 122.820 0.007 0.000 2.301 742 A HA 0.535 4.896 4.320 0.068 0.000 0.312 742 A C -0.199 177.389 177.584 0.007 0.000 1.182 742 A CA -0.707 51.333 52.037 0.006 0.000 0.826 742 A CB 0.534 19.537 19.000 0.005 0.000 1.134 742 A HN 0.726 nan 8.150 nan 0.000 0.501 743 D N 1.410 121.816 120.400 0.009 0.000 2.443 743 D HA -0.048 4.633 4.640 0.068 0.000 0.234 743 D C 0.540 176.847 176.300 0.012 0.000 1.172 743 D CA 0.305 54.312 54.000 0.013 0.000 0.878 743 D CB 0.683 41.495 40.800 0.020 0.000 1.204 743 D HN 0.541 nan 8.370 nan 0.000 0.453 744 D N 1.019 121.427 120.400 0.013 0.000 2.178 744 D HA -0.103 4.578 4.640 0.068 0.000 0.201 744 D C 0.276 176.583 176.300 0.013 0.000 0.980 744 D CA 1.296 55.303 54.000 0.012 0.000 0.842 744 D CB 0.427 41.234 40.800 0.012 0.000 0.948 744 D HN 0.513 nan 8.370 nan 0.000 0.472 745 E N -1.018 119.194 120.200 0.019 0.000 2.392 745 E HA 0.632 5.023 4.350 0.068 0.000 0.269 745 E C -0.079 176.539 176.600 0.030 0.000 0.924 745 E CA -0.844 55.570 56.400 0.023 0.000 0.784 745 E CB 2.730 32.449 29.700 0.030 0.000 1.292 745 E HN 0.072 nan 8.360 nan 0.000 0.447 746 G N 0.097 108.915 108.800 0.030 0.000 2.753 746 G HA2 0.503 4.504 3.960 0.068 0.000 0.303 746 G HA3 0.503 4.504 3.960 0.068 0.000 0.303 746 G C -1.923 173.026 174.900 0.082 0.000 1.242 746 G CA -0.583 44.533 45.100 0.027 0.000 0.810 746 G HN 0.476 nan 8.290 nan 0.000 0.515 747 Y N -1.044 119.266 120.300 0.017 0.000 2.605 747 Y HA 0.816 5.407 4.550 0.067 0.000 0.343 747 Y C -0.518 175.361 175.900 -0.035 0.000 1.036 747 Y CA -1.572 56.523 58.100 -0.008 0.000 1.065 747 Y CB 1.219 39.674 38.460 -0.008 0.000 1.288 747 Y HN 0.310 nan 8.280 nan 0.000 0.481 748 E N 1.886 122.156 120.200 0.118 0.000 2.313 748 E HA 0.308 4.699 4.350 0.068 0.000 0.276 748 E C -1.202 175.381 176.600 -0.028 0.000 1.031 748 E CA -0.116 56.256 56.400 -0.048 0.000 0.857 748 E CB 1.539 31.211 29.700 -0.047 0.000 1.040 748 E HN 0.725 nan 8.360 nan 0.000 0.408 749 D N 0.844 121.021 120.400 -0.372 0.000 2.626 749 D HA 0.396 5.077 4.640 0.068 0.000 0.278 749 D C -0.964 174.850 176.300 -0.810 0.000 1.211 749 D CA -0.445 53.307 54.000 -0.414 0.000 0.903 749 D CB 1.522 42.173 40.800 -0.247 0.000 1.408 749 D HN 0.304 nan 8.370 nan 0.000 0.454 750 E N -0.274 119.653 120.200 -0.454 0.000 2.429 750 E HA 0.448 4.839 4.350 0.068 0.000 0.276 750 E C -1.486 175.206 176.600 0.154 0.000 0.953 750 E CA -0.877 55.372 56.400 -0.252 0.000 0.787 750 E CB 2.963 32.587 29.700 -0.127 0.000 1.307 750 E HN 0.330 nan 8.360 nan 0.000 0.458 751 Y N 0.572 120.957 120.300 0.141 0.000 2.330 751 Y HA 0.249 4.839 4.550 0.067 0.000 0.324 751 Y C -1.298 174.660 175.900 0.096 0.000 1.093 751 Y CA -0.673 57.547 58.100 0.198 0.000 1.103 751 Y CB 1.165 39.812 38.460 0.311 0.000 1.183 751 Y HN 0.298 nan 8.280 nan 0.000 0.433 752 V N 7.240 126.998 119.914 -0.259 0.000 2.555 752 V HA 0.231 4.392 4.120 0.068 0.000 0.286 752 V C 0.127 176.163 176.094 -0.097 0.000 1.044 752 V CA 0.092 62.302 62.300 -0.150 0.000 1.026 752 V CB 0.584 32.313 31.823 -0.156 0.000 0.981 752 V HN 0.640 nan 8.190 nan 0.000 0.480 753 L N 3.516 124.753 121.223 0.023 0.000 2.304 753 L HA 0.588 4.969 4.340 0.068 0.000 0.268 753 L C 0.408 177.306 176.870 0.048 0.000 1.010 753 L CA -0.966 53.923 54.840 0.082 0.000 0.813 753 L CB 1.228 43.344 42.059 0.095 0.000 1.315 753 L HN 0.519 nan 8.230 nan 0.000 0.445 754 E N 0.360 120.600 120.200 0.066 0.000 2.425 754 E HA 0.032 4.423 4.350 0.068 0.000 0.258 754 E C -1.041 175.592 176.600 0.054 0.000 1.151 754 E CA -0.370 56.062 56.400 0.053 0.000 0.958 754 E CB 0.487 30.224 29.700 0.061 0.000 0.968 754 E HN 0.387 nan 8.360 nan 0.000 0.451 755 D N 0.741 121.169 120.400 0.047 0.000 2.360 755 D HA 0.161 4.842 4.640 0.068 0.000 0.242 755 D C -0.464 175.876 176.300 0.067 0.000 1.184 755 D CA -0.147 53.887 54.000 0.056 0.000 0.930 755 D CB 0.836 41.662 40.800 0.043 0.000 1.161 755 D HN 0.030 nan 8.370 nan 0.000 0.447 756 L N 1.028 122.303 121.223 0.087 0.000 2.346 756 L HA 0.271 4.652 4.340 0.068 0.000 0.276 756 L C -0.679 176.268 176.870 0.128 0.000 1.006 756 L CA -0.400 54.486 54.840 0.077 0.000 0.817 756 L CB 1.548 43.599 42.059 -0.014 0.000 1.272 756 L HN 0.121 nan 8.230 nan 0.000 0.421 757 E N 4.200 124.461 120.200 0.101 0.000 2.171 757 E HA 0.485 4.876 4.350 0.068 0.000 0.271 757 E C -1.214 175.465 176.600 0.132 0.000 0.916 757 E CA -0.533 55.929 56.400 0.104 0.000 0.774 757 E CB 2.390 32.133 29.700 0.072 0.000 1.128 757 E HN 0.380 nan 8.360 nan 0.000 0.403 758 V N 2.493 122.498 119.914 0.152 0.000 2.513 758 V HA 0.524 4.685 4.120 0.068 0.000 0.299 758 V C 0.378 176.552 176.094 0.133 0.000 1.035 758 V CA -0.470 61.940 62.300 0.183 0.000 0.889 758 V CB 1.817 33.803 31.823 0.271 0.000 0.988 758 V HN 0.892 nan 8.190 nan 0.000 0.440 759 T N 0.959 115.583 114.554 0.116 0.000 2.831 759 T HA 0.485 4.876 4.350 0.068 0.000 0.287 759 T C 0.997 175.729 174.700 0.054 0.000 1.070 759 T CA -0.474 61.645 62.100 0.033 0.000 1.010 759 T CB 1.476 70.290 68.868 -0.089 0.000 1.264 759 T HN 0.403 nan 8.240 nan 0.000 0.532 760 I N 0.781 121.290 120.570 -0.103 0.000 2.530 760 I HA -0.034 4.177 4.170 0.068 0.000 0.257 760 I C 2.480 178.596 176.117 -0.002 0.000 1.179 760 I CA 1.571 62.838 61.300 -0.055 0.000 1.440 760 I CB -0.625 37.303 38.000 -0.121 0.000 1.087 760 I HN 0.850 nan 8.210 nan 0.000 0.440 761 A N 0.027 122.786 122.820 -0.102 0.000 2.070 761 A HA -0.211 4.150 4.320 0.068 0.000 0.220 761 A C 1.749 179.331 177.584 -0.003 0.000 1.159 761 A CA 1.776 53.778 52.037 -0.058 0.000 0.656 761 A CB -0.486 18.458 19.000 -0.094 0.000 0.800 761 A HN 0.493 nan 8.150 nan 0.000 0.453 762 D N -1.333 119.090 120.400 0.039 0.000 2.355 762 D HA -0.009 4.672 4.640 0.068 0.000 0.218 762 D C 0.424 176.640 176.300 -0.140 0.000 1.004 762 D CA 0.777 54.755 54.000 -0.036 0.000 0.880 762 D CB -0.106 40.672 40.800 -0.037 0.000 0.911 762 D HN 0.652 nan 8.370 nan 0.000 0.528 763 H N -0.796 118.199 119.070 -0.123 0.000 2.672 763 H HA 0.378 4.973 4.556 0.065 0.000 0.277 763 H C 0.208 175.276 175.328 -0.433 0.000 1.074 763 H CA 0.026 55.877 56.048 -0.328 0.000 1.173 763 H CB 0.974 30.444 29.762 -0.486 0.000 1.558 763 H HN 0.008 nan 8.280 nan 0.000 0.539 764 I N 0.394 120.958 120.570 -0.009 0.000 2.730 764 I HA 0.276 4.487 4.170 0.068 0.000 0.298 764 I C -0.823 175.367 176.117 0.123 0.000 1.089 764 I CA -1.219 60.137 61.300 0.094 0.000 1.041 764 I CB 2.480 40.553 38.000 0.121 0.000 1.235 764 I HN -0.106 nan 8.210 nan 0.000 0.423 765 Q N 5.484 125.373 119.800 0.148 0.000 2.325 765 Q HA 0.359 4.740 4.340 0.068 0.000 0.270 765 Q C -1.126 174.902 176.000 0.047 0.000 1.020 765 Q CA -0.798 54.988 55.803 -0.028 0.000 0.785 765 Q CB 1.490 30.068 28.738 -0.267 0.000 1.259 765 Q HN 0.525 nan 8.270 nan 0.000 0.452 766 K N 1.571 121.990 120.400 0.032 0.000 2.202 766 K HA 0.604 4.965 4.320 0.068 0.000 0.264 766 K C -0.446 176.175 176.600 0.035 0.000 1.010 766 K CA -0.672 55.662 56.287 0.080 0.000 0.940 766 K CB 0.909 33.468 32.500 0.098 0.000 0.983 766 K HN 0.382 nan 8.250 nan 0.000 0.475 767 V N -1.347 118.613 119.914 0.075 0.000 3.048 767 V HA 0.418 4.579 4.120 0.068 0.000 0.303 767 V C -1.167 174.960 176.094 0.055 0.000 1.214 767 V CA -1.227 61.083 62.300 0.017 0.000 0.984 767 V CB 1.712 33.569 31.823 0.057 0.000 1.054 767 V HN 0.938 nan 8.190 nan 0.000 0.430 768 M N 4.192 123.764 119.600 -0.048 0.000 2.111 768 M HA 0.537 5.057 4.480 0.068 0.000 0.351 768 M C -0.215 176.168 176.300 0.137 0.000 1.214 768 M CA -0.192 55.157 55.300 0.082 0.000 1.120 768 M CB 0.177 32.736 32.600 -0.068 0.000 1.443 768 M HN 0.709 nan 8.290 nan 0.000 0.429 769 K N 4.721 125.247 120.400 0.210 0.000 2.326 769 K HA 0.173 4.534 4.320 0.068 0.000 0.275 769 K C 0.885 177.571 176.600 0.144 0.000 1.018 769 K CA -0.033 56.351 56.287 0.162 0.000 0.962 769 K CB 0.672 33.283 32.500 0.184 0.000 0.953 769 K HN 0.863 nan 8.250 nan 0.000 0.475 770 L N 1.226 122.510 121.223 0.102 0.000 1.978 770 L HA -0.219 4.162 4.340 0.068 0.000 0.218 770 L C 1.059 177.991 176.870 0.103 0.000 1.075 770 L CA 1.470 56.362 54.840 0.086 0.000 0.767 770 L CB -0.326 41.771 42.059 0.063 0.000 0.890 770 L HN 0.690 nan 8.230 nan 0.000 0.434 771 N N -1.882 116.885 118.700 0.111 0.000 2.500 771 N HA 0.090 4.871 4.740 0.068 0.000 0.291 771 N C 0.231 175.838 175.510 0.162 0.000 1.092 771 N CA -0.476 52.652 53.050 0.130 0.000 0.890 771 N CB 1.230 39.773 38.487 0.093 0.000 1.466 771 N HN -0.053 nan 8.380 nan 0.000 0.507 772 F N 3.392 123.390 119.950 0.080 0.000 2.095 772 F HA -0.152 4.415 4.527 0.068 0.000 0.298 772 F C 2.359 178.240 175.800 0.135 0.000 1.104 772 F CA 1.870 59.934 58.000 0.107 0.000 1.232 772 F CB 0.087 39.117 39.000 0.050 0.000 0.987 772 F HN 0.695 nan 8.300 nan 0.000 0.475 773 E N 0.545 120.888 120.200 0.238 0.000 2.070 773 E HA -0.244 4.147 4.350 0.068 0.000 0.197 773 E C 2.081 178.750 176.600 0.114 0.000 1.004 773 E CA 1.802 58.292 56.400 0.151 0.000 0.805 773 E CB -0.610 29.157 29.700 0.113 0.000 0.744 773 E HN 0.412 nan 8.360 nan 0.000 0.451 774 A N 0.748 123.619 122.820 0.086 0.000 1.855 774 A HA 0.037 4.398 4.320 0.068 0.000 0.215 774 A C 2.505 180.109 177.584 0.033 0.000 1.191 774 A CA 2.161 54.233 52.037 0.060 0.000 0.613 774 A CB -1.229 17.803 19.000 0.053 0.000 0.829 774 A HN 0.421 nan 8.150 nan 0.000 0.442 775 A N -1.333 121.487 122.820 -0.000 0.000 1.908 775 A HA -0.219 4.142 4.320 0.068 0.000 0.218 775 A C 2.120 179.653 177.584 -0.085 0.000 1.181 775 A CA 1.500 53.507 52.037 -0.050 0.000 0.627 775 A CB -0.967 17.989 19.000 -0.074 0.000 0.818 775 A HN 0.856 nan 8.150 nan 0.000 0.445 776 W N 1.071 122.156 121.300 -0.357 0.000 2.358 776 W HA -0.176 4.525 4.660 0.068 0.000 0.303 776 W C 0.865 177.298 176.519 -0.143 0.000 1.208 776 W CA 2.141 59.289 57.345 -0.328 0.000 1.274 776 W CB -0.238 28.994 29.460 -0.380 0.000 1.138 776 W HN 0.415 nan 8.180 nan 0.000 0.515 777 D N -0.048 120.422 120.400 0.116 0.000 2.162 777 D HA -0.159 4.522 4.640 0.068 0.000 0.203 777 D C 2.035 178.317 176.300 -0.030 0.000 0.967 777 D CA 1.081 55.112 54.000 0.052 0.000 0.840 777 D CB -0.571 40.288 40.800 0.097 0.000 0.972 777 D HN 0.133 nan 8.370 nan 0.000 0.482 778 E N 1.018 121.203 120.200 -0.025 0.000 2.077 778 E HA -0.128 4.263 4.350 0.068 0.000 0.193 778 E C 2.130 178.692 176.600 -0.062 0.000 0.989 778 E CA 0.425 56.806 56.400 -0.031 0.000 0.800 778 E CB -0.272 29.419 29.700 -0.015 0.000 0.746 778 E HN 0.138 nan 8.360 nan 0.000 0.452 779 V N -0.418 119.431 119.914 -0.108 0.000 2.358 779 V HA 0.020 4.181 4.120 0.068 0.000 0.246 779 V C 1.090 177.097 176.094 -0.145 0.000 1.047 779 V CA 2.087 64.311 62.300 -0.128 0.000 1.035 779 V CB -0.518 31.192 31.823 -0.187 0.000 0.658 779 V HN 0.524 nan 8.190 nan 0.000 0.452 780 G N 0.245 108.923 108.800 -0.204 0.000 2.498 780 G HA2 -0.139 3.862 3.960 0.068 0.000 0.651 780 G HA3 -0.139 3.862 3.960 0.068 0.000 0.651 780 G C -0.372 174.371 174.900 -0.262 0.000 1.284 780 G CA 0.294 45.282 45.100 -0.186 0.000 0.950 780 G HN 0.963 nan 8.290 nan 0.000 0.511 781 D N -1.656 118.622 120.400 -0.204 0.000 2.535 781 D HA 0.191 4.872 4.640 0.068 0.000 0.229 781 D C 1.204 177.383 176.300 -0.202 0.000 1.238 781 D CA 0.743 54.622 54.000 -0.202 0.000 0.824 781 D CB 0.616 41.337 40.800 -0.132 0.000 1.045 781 D HN 0.667 nan 8.370 nan 0.000 0.500 782 E N 0.133 120.175 120.200 -0.263 0.000 2.160 782 E HA -0.176 4.215 4.350 0.068 0.000 0.195 782 E C 0.186 176.387 176.600 -0.665 0.000 0.991 782 E CA 1.021 57.132 56.400 -0.481 0.000 0.810 782 E CB -0.026 29.305 29.700 -0.615 0.000 0.742 782 E HN 0.440 nan 8.360 nan 0.000 0.466 783 F N 0.540 120.416 119.950 -0.123 0.000 2.698 783 F HA 0.222 4.792 4.527 0.070 0.000 0.304 783 F C 0.530 176.261 175.800 -0.114 0.000 1.108 783 F CA -0.669 57.262 58.000 -0.115 0.000 1.263 783 F CB 0.537 39.459 39.000 -0.130 0.000 1.013 783 F HN -0.055 nan 8.300 nan 0.000 0.532 784 Q N 2.707 122.495 119.800 -0.020 0.000 2.361 784 Q HA 0.198 4.578 4.340 0.068 0.000 0.276 784 Q C -0.660 175.354 176.000 0.023 0.000 1.022 784 Q CA 0.676 56.459 55.803 -0.032 0.000 0.898 784 Q CB 0.721 29.420 28.738 -0.065 0.000 1.246 784 Q HN 0.298 nan 8.270 nan 0.000 0.410 785 K N 2.447 122.878 120.400 0.051 0.000 2.532 785 K HA 0.359 4.720 4.320 0.068 0.000 0.265 785 K C -1.420 175.232 176.600 0.087 0.000 0.948 785 K CA -0.886 55.437 56.287 0.060 0.000 0.842 785 K CB 1.934 34.467 32.500 0.055 0.000 1.392 785 K HN 0.524 nan 8.250 nan 0.000 0.436 786 E N 1.991 122.230 120.200 0.065 0.000 2.367 786 E HA 0.356 4.747 4.350 0.068 0.000 0.273 786 E C -1.759 174.840 176.600 -0.001 0.000 0.903 786 E CA -0.360 56.078 56.400 0.064 0.000 0.764 786 E CB 2.503 32.237 29.700 0.057 0.000 1.252 786 E HN 0.668 nan 8.360 nan 0.000 0.446 787 E N 1.068 121.240 120.200 -0.047 0.000 2.352 787 E HA 0.381 4.772 4.350 0.068 0.000 0.280 787 E C -1.641 174.656 176.600 -0.506 0.000 0.930 787 E CA -0.443 55.779 56.400 -0.297 0.000 0.765 787 E CB 1.704 31.200 29.700 -0.339 0.000 1.219 787 E HN 0.331 nan 8.360 nan 0.000 0.434 788 T N 3.579 117.782 114.554 -0.585 0.000 2.771 788 T HA 0.544 4.935 4.350 0.068 0.000 0.281 788 T C -1.044 173.302 174.700 -0.590 0.000 0.982 788 T CA -0.334 61.514 62.100 -0.421 0.000 0.978 788 T CB 0.059 68.818 68.868 -0.182 0.000 0.930 788 T HN 0.219 nan 8.240 nan 0.000 0.447 789 F N 1.185 121.139 119.950 0.007 0.000 2.561 789 F HA 0.634 5.202 4.527 0.068 0.000 0.321 789 F C 0.763 176.559 175.800 -0.007 0.000 1.065 789 F CA -1.171 56.827 58.000 -0.003 0.000 0.934 789 F CB 1.720 40.714 39.000 -0.010 0.000 1.215 789 F HN 0.420 nan 8.300 nan 0.000 0.471 790 T N 0.135 114.796 114.554 0.178 0.000 2.786 790 T HA 0.575 4.965 4.350 0.068 0.000 0.283 790 T C -0.746 173.995 174.700 0.070 0.000 0.992 790 T CA -0.726 61.430 62.100 0.093 0.000 0.954 790 T CB 0.616 69.515 68.868 0.052 0.000 0.934 790 T HN 0.545 nan 8.240 nan 0.000 0.440 791 L N 4.095 125.345 121.223 0.045 0.000 2.387 791 L HA 0.195 4.576 4.340 0.068 0.000 0.267 791 L C 1.975 178.850 176.870 0.009 0.000 1.197 791 L CA -0.697 54.150 54.840 0.012 0.000 1.070 791 L CB -0.098 41.959 42.059 -0.002 0.000 1.349 791 L HN 0.984 nan 8.230 nan 0.000 0.422 792 S N -0.460 115.246 115.700 0.010 0.000 2.402 792 S HA -0.223 4.288 4.470 0.068 0.000 0.233 792 S C 1.764 176.365 174.600 0.002 0.000 1.030 792 S CA 1.837 60.041 58.200 0.008 0.000 1.003 792 S CB -0.501 62.703 63.200 0.008 0.000 0.813 792 S HN 0.748 nan 8.310 nan 0.000 0.477 793 T N -1.307 113.245 114.554 -0.003 0.000 3.040 793 T HA 0.365 4.756 4.350 0.068 0.000 0.252 793 T C 0.515 175.213 174.700 -0.004 0.000 1.064 793 T CA -0.372 61.726 62.100 -0.004 0.000 1.110 793 T CB -0.511 68.353 68.868 -0.008 0.000 0.921 793 T HN 0.232 nan 8.240 nan 0.000 0.480 794 I N 2.274 122.841 120.570 -0.005 0.000 2.529 794 I HA 0.281 4.492 4.170 0.068 0.000 0.284 794 I C 0.913 177.030 176.117 -0.000 0.000 1.082 794 I CA -0.028 61.270 61.300 -0.004 0.000 1.406 794 I CB 1.061 39.057 38.000 -0.006 0.000 1.405 794 I HN 0.125 nan 8.210 nan 0.000 0.548 795 K N 2.653 123.052 120.400 -0.001 0.000 2.536 795 K HA 0.231 4.592 4.320 0.068 0.000 0.203 795 K C -0.041 176.559 176.600 -0.001 0.000 1.063 795 K CA -0.070 56.217 56.287 0.000 0.000 1.063 795 K CB 0.860 33.360 32.500 -0.000 0.000 0.843 795 K HN 0.669 nan 8.250 nan 0.000 0.521 796 T N -0.735 113.817 114.554 -0.003 0.000 2.956 796 T HA 0.327 4.718 4.350 0.068 0.000 0.312 796 T C 0.606 175.302 174.700 -0.007 0.000 1.151 796 T CA -0.722 61.374 62.100 -0.007 0.000 1.024 796 T CB 1.163 70.024 68.868 -0.011 0.000 1.140 796 T HN 0.007 nan 8.240 nan 0.000 0.473 797 L N 2.292 123.508 121.223 -0.012 0.000 2.093 797 L HA 0.005 4.386 4.340 0.068 0.000 0.208 797 L C 2.416 179.270 176.870 -0.026 0.000 1.085 797 L CA 1.242 56.076 54.840 -0.010 0.000 0.755 797 L CB -0.343 41.703 42.059 -0.021 0.000 0.904 797 L HN 0.653 nan 8.230 nan 0.000 0.435 798 E N 0.246 120.420 120.200 -0.043 0.000 2.058 798 E HA -0.257 4.134 4.350 0.068 0.000 0.194 798 E C 2.040 178.628 176.600 -0.020 0.000 0.997 798 E CA 1.303 57.675 56.400 -0.046 0.000 0.801 798 E CB -0.093 29.580 29.700 -0.044 0.000 0.746 798 E HN 0.410 nan 8.360 nan 0.000 0.450 799 E N -0.052 120.141 120.200 -0.012 0.000 2.047 799 E HA -0.177 4.213 4.350 0.068 0.000 0.191 799 E C 2.016 178.618 176.600 0.002 0.000 0.987 799 E CA 0.928 57.326 56.400 -0.003 0.000 0.799 799 E CB -0.128 29.570 29.700 -0.004 0.000 0.752 799 E HN 0.230 nan 8.360 nan 0.000 0.449 800 A N 0.705 123.526 122.820 0.003 0.000 1.873 800 A HA -0.215 4.146 4.320 0.068 0.000 0.218 800 A C 2.449 180.044 177.584 0.019 0.000 1.193 800 A CA 1.926 53.967 52.037 0.008 0.000 0.629 800 A CB -1.058 17.951 19.000 0.016 0.000 0.826 800 A HN 0.246 nan 8.150 nan 0.000 0.447 801 V N -0.059 119.872 119.914 0.029 0.000 2.332 801 V HA -0.239 3.922 4.120 0.068 0.000 0.248 801 V C 2.796 178.911 176.094 0.034 0.000 1.055 801 V CA 2.123 64.448 62.300 0.042 0.000 1.038 801 V CB -1.553 30.299 31.823 0.048 0.000 0.651 801 V HN 0.670 nan 8.190 nan 0.000 0.450 802 G N 0.000 108.814 108.800 0.023 0.000 2.459 802 G HA2 -0.291 3.710 3.960 0.068 0.000 0.217 802 G HA3 -0.291 3.710 3.960 0.068 0.000 0.217 802 G C 1.383 176.309 174.900 0.043 0.000 1.183 802 G CA 1.139 46.256 45.100 0.028 0.000 0.776 802 G HN 0.553 nan 8.290 nan 0.000 0.552 803 N N 0.216 118.937 118.700 0.035 0.000 2.120 803 N HA -0.066 4.715 4.740 0.068 0.000 0.188 803 N C 2.025 177.585 175.510 0.084 0.000 1.024 803 N CA 0.847 53.923 53.050 0.045 0.000 0.852 803 N CB -0.258 38.230 38.487 0.002 0.000 1.003 803 N HN 0.428 nan 8.380 nan 0.000 0.424 804 I N 0.019 120.628 120.570 0.065 0.000 2.353 804 I HA -0.165 4.045 4.170 0.068 0.000 0.248 804 I C 1.338 177.542 176.117 0.143 0.000 1.119 804 I CA 0.741 62.104 61.300 0.106 0.000 1.417 804 I CB 0.110 38.145 38.000 0.058 0.000 1.078 804 I HN -0.105 nan 8.210 nan 0.000 0.421 805 V N 1.351 121.324 119.914 0.098 0.000 2.343 805 V HA -0.299 3.862 4.120 0.068 0.000 0.247 805 V C 2.485 178.638 176.094 0.099 0.000 1.051 805 V CA 2.243 64.595 62.300 0.087 0.000 1.036 805 V CB -0.820 31.037 31.823 0.057 0.000 0.654 805 V HN 0.442 nan 8.190 nan 0.000 0.451 806 K N -0.669 119.796 120.400 0.107 0.000 2.103 806 K HA -0.150 4.211 4.320 0.068 0.000 0.204 806 K C 2.134 178.811 176.600 0.129 0.000 1.052 806 K CA 1.323 57.672 56.287 0.102 0.000 0.945 806 K CB -0.184 32.372 32.500 0.095 0.000 0.722 806 K HN 0.382 nan 8.250 nan 0.000 0.443 807 F N 1.475 121.441 119.950 0.026 0.000 2.146 807 F HA -0.057 4.511 4.527 0.068 0.000 0.298 807 F C 1.532 177.358 175.800 0.043 0.000 1.096 807 F CA 1.241 59.256 58.000 0.026 0.000 1.275 807 F CB 0.044 39.046 39.000 0.003 0.000 1.008 807 F HN -0.063 nan 8.300 nan 0.000 0.480 808 L N -0.243 121.019 121.223 0.064 0.000 2.418 808 L HA 0.183 4.564 4.340 0.068 0.000 0.218 808 L C 1.653 178.526 176.870 0.005 0.000 1.125 808 L CA 0.639 55.477 54.840 -0.003 0.000 0.835 808 L CB -1.103 41.038 42.059 0.137 0.000 0.953 808 L HN 0.377 nan 8.230 nan 0.000 0.454 809 G N 1.012 109.826 108.800 0.025 0.000 2.273 809 G HA2 -0.307 3.694 3.960 0.068 0.000 0.280 809 G HA3 -0.307 3.694 3.960 0.068 0.000 0.280 809 G C 0.062 175.010 174.900 0.079 0.000 1.047 809 G CA 0.374 45.496 45.100 0.037 0.000 0.869 809 G HN 0.275 nan 8.290 nan 0.000 0.502 810 M N -1.337 118.328 119.600 0.108 0.000 2.705 810 M HA 0.506 5.027 4.480 0.068 0.000 0.311 810 M C 0.202 176.603 176.300 0.169 0.000 1.214 810 M CA -1.134 54.256 55.300 0.150 0.000 0.920 810 M CB 1.592 34.291 32.600 0.165 0.000 1.687 810 M HN 0.273 nan 8.290 nan 0.000 0.481 811 H N 3.027 122.154 119.070 0.094 0.000 2.604 811 H HA 0.350 4.947 4.556 0.068 0.000 0.306 811 H C -2.455 172.921 175.328 0.079 0.000 1.075 811 H CA -1.844 54.252 56.048 0.079 0.000 1.357 811 H CB 0.823 30.633 29.762 0.079 0.000 1.426 811 H HN 0.117 nan 8.280 nan 0.000 0.470 812 P HA 0.069 nan 4.420 nan 0.000 0.280 812 P C -0.369 176.589 177.300 -0.571 0.000 1.300 812 P CA -0.232 62.645 63.100 -0.372 0.000 0.785 812 P CB 0.265 31.846 31.700 -0.199 0.000 0.874 813 C N 3.001 122.092 119.300 -0.348 0.000 2.480 813 C HA 0.172 4.673 4.460 0.068 0.000 0.358 813 C C 1.322 176.226 174.990 -0.143 0.000 1.309 813 C CA -0.223 58.687 59.018 -0.181 0.000 2.465 813 C CB -0.682 27.074 27.740 0.028 0.000 2.379 813 C HN 0.694 nan 8.230 nan 0.000 0.642 814 E N -0.246 119.929 120.200 -0.042 0.000 2.238 814 E HA -0.306 4.085 4.350 0.068 0.000 0.219 814 E C 0.963 177.537 176.600 -0.042 0.000 1.275 814 E CA 0.618 56.999 56.400 -0.030 0.000 0.714 814 E CB -1.279 28.393 29.700 -0.046 0.000 1.154 814 E HN 0.978 nan 8.360 nan 0.000 0.363 815 R N -1.637 118.843 120.500 -0.034 0.000 3.932 815 R HA -0.359 4.022 4.340 0.068 0.000 0.318 815 R C 1.435 177.728 176.300 -0.012 0.000 1.219 815 R CA 2.019 58.108 56.100 -0.019 0.000 0.889 815 R CB -3.190 27.111 30.300 0.002 0.000 1.309 815 R HN 0.402 nan 8.270 nan 0.000 0.537 816 S N 1.195 116.863 115.700 -0.053 0.000 2.441 816 S HA -0.196 4.315 4.470 0.068 0.000 0.242 816 S C 1.590 176.256 174.600 0.111 0.000 1.018 816 S CA 1.339 59.526 58.200 -0.022 0.000 0.988 816 S CB -0.175 62.923 63.200 -0.169 0.000 0.778 816 S HN 0.969 nan 8.310 nan 0.000 0.498 817 D N 1.019 121.433 120.400 0.023 0.000 2.363 817 D HA 0.031 4.712 4.640 0.068 0.000 0.220 817 D C 0.592 176.891 176.300 -0.001 0.000 0.994 817 D CA 0.434 54.449 54.000 0.026 0.000 0.890 817 D CB -0.268 40.527 40.800 -0.008 0.000 0.906 817 D HN 0.347 nan 8.370 nan 0.000 0.530 818 K N 1.235 121.633 120.400 -0.003 0.000 2.263 818 K HA 0.480 4.841 4.320 0.068 0.000 0.282 818 K C -0.387 176.115 176.600 -0.164 0.000 1.089 818 K CA -0.659 55.594 56.287 -0.056 0.000 0.907 818 K CB 0.877 33.363 32.500 -0.024 0.000 1.148 818 K HN 0.074 nan 8.250 nan 0.000 0.470 819 V N 5.627 125.372 119.914 -0.282 0.000 2.348 819 V HA 0.248 4.409 4.120 0.068 0.000 0.270 819 V C -2.033 173.920 176.094 -0.235 0.000 1.037 819 V CA -1.758 60.252 62.300 -0.484 0.000 0.872 819 V CB 0.831 32.356 31.823 -0.497 0.000 1.002 819 V HN 0.800 nan 8.190 nan 0.000 0.464 820 P HA 0.041 nan 4.420 nan 0.000 0.269 820 P C -0.524 176.732 177.300 -0.073 0.000 1.205 820 P CA -0.136 62.915 63.100 -0.081 0.000 0.780 820 P CB 0.350 32.026 31.700 -0.040 0.000 0.858 821 D N -0.330 120.042 120.400 -0.046 0.000 2.424 821 D HA 0.293 4.974 4.640 0.068 0.000 0.244 821 D C 0.786 177.069 176.300 -0.030 0.000 1.134 821 D CA 1.123 55.101 54.000 -0.037 0.000 0.881 821 D CB -0.663 40.122 40.800 -0.026 0.000 1.191 821 D HN 0.595 nan 8.370 nan 0.000 0.445 822 N N 1.517 120.200 118.700 -0.028 0.000 2.620 822 N HA -0.266 4.515 4.740 0.068 0.000 0.293 822 N C -0.287 175.213 175.510 -0.016 0.000 1.178 822 N CA 1.184 54.222 53.050 -0.020 0.000 0.750 822 N CB -1.213 37.266 38.487 -0.014 0.000 0.949 822 N HN 0.459 nan 8.380 nan 0.000 0.555 823 K N -0.433 119.956 120.400 -0.018 0.000 2.480 823 K HA 0.534 4.895 4.320 0.068 0.000 0.258 823 K C 0.173 176.773 176.600 0.000 0.000 0.990 823 K CA -0.880 55.403 56.287 -0.006 0.000 0.857 823 K CB 1.205 33.702 32.500 -0.004 0.000 1.384 823 K HN 0.420 nan 8.250 nan 0.000 0.446 824 N N -0.074 118.632 118.700 0.011 0.000 2.273 824 N HA 0.007 4.788 4.740 0.068 0.000 0.192 824 N C -0.331 175.195 175.510 0.026 0.000 1.132 824 N CA 0.395 53.453 53.050 0.014 0.000 0.887 824 N CB 1.100 39.593 38.487 0.009 0.000 1.048 824 N HN 0.692 nan 8.380 nan 0.000 0.490 825 T N -1.779 112.798 114.554 0.038 0.000 2.900 825 T HA 0.551 4.942 4.350 0.068 0.000 0.295 825 T C -1.318 173.451 174.700 0.114 0.000 1.044 825 T CA -0.581 61.551 62.100 0.054 0.000 0.995 825 T CB 2.859 71.743 68.868 0.026 0.000 1.072 825 T HN 0.114 nan 8.240 nan 0.000 0.473 826 H N 0.049 119.105 119.070 -0.025 0.000 3.046 826 H HA 0.577 5.174 4.556 0.068 0.000 0.363 826 H C -1.392 173.908 175.328 -0.046 0.000 1.203 826 H CA -0.240 55.787 56.048 -0.036 0.000 1.169 826 H CB 2.291 32.033 29.762 -0.033 0.000 1.851 826 H HN 0.792 nan 8.280 nan 0.000 0.546 827 T N 5.231 119.359 114.554 -0.709 0.000 2.772 827 T HA 0.321 4.712 4.350 0.068 0.000 0.288 827 T C -0.500 173.803 174.700 -0.662 0.000 0.994 827 T CA -0.660 61.129 62.100 -0.519 0.000 0.951 827 T CB 0.312 68.972 68.868 -0.346 0.000 0.933 827 T HN 0.403 nan 8.240 nan 0.000 0.447 828 L N 5.260 126.247 121.223 -0.392 0.000 2.289 828 L HA 0.597 4.978 4.340 0.068 0.000 0.285 828 L C -1.128 175.556 176.870 -0.310 0.000 1.049 828 L CA -0.900 53.774 54.840 -0.277 0.000 0.804 828 L CB 0.718 42.718 42.059 -0.097 0.000 1.195 828 L HN 0.560 nan 8.230 nan 0.000 0.428 829 L N 6.620 127.595 121.223 -0.413 0.000 2.298 829 L HA 0.503 4.884 4.340 0.068 0.000 0.284 829 L C -0.731 175.899 176.870 -0.401 0.000 1.013 829 L CA -0.386 54.027 54.840 -0.711 0.000 0.824 829 L CB 1.589 42.889 42.059 -1.265 0.000 1.221 829 L HN 0.520 nan 8.230 nan 0.000 0.418 830 L N 3.108 124.270 121.223 -0.103 0.000 2.346 830 L HA 0.931 5.312 4.340 0.068 0.000 0.274 830 L C -0.110 176.972 176.870 0.354 0.000 1.007 830 L CA -0.528 54.374 54.840 0.105 0.000 0.818 830 L CB 2.059 44.190 42.059 0.120 0.000 1.284 830 L HN 0.690 nan 8.230 nan 0.000 0.424 831 A N 1.380 124.389 122.820 0.316 0.000 2.498 831 A HA 1.008 5.369 4.320 0.068 0.000 0.298 831 A C -0.461 177.287 177.584 0.273 0.000 1.075 831 A CA -0.116 52.130 52.037 0.349 0.000 0.714 831 A CB 2.093 21.325 19.000 0.386 0.000 1.299 831 A HN 0.835 nan 8.150 nan 0.000 0.407 832 G N -1.148 107.796 108.800 0.239 0.000 2.349 832 G HA2 0.573 4.574 3.960 0.068 0.000 0.294 832 G HA3 0.573 4.574 3.960 0.068 0.000 0.294 832 G C -1.906 173.126 174.900 0.220 0.000 1.380 832 G CA -0.161 45.066 45.100 0.213 0.000 0.811 832 G HN 1.294 nan 8.290 nan 0.000 0.519 833 V N 0.615 120.671 119.914 0.236 0.000 2.459 833 V HA 0.604 4.765 4.120 0.068 0.000 0.295 833 V C -0.508 175.821 176.094 0.391 0.000 1.029 833 V CA -0.637 61.835 62.300 0.287 0.000 0.874 833 V CB 1.363 33.350 31.823 0.273 0.000 0.985 833 V HN 0.669 nan 8.190 nan 0.000 0.438 834 F N 4.004 124.037 119.950 0.139 0.000 2.370 834 F HA 0.496 5.063 4.527 0.066 0.000 0.324 834 F C 0.955 176.523 175.800 -0.388 0.000 1.116 834 F CA -0.635 57.373 58.000 0.013 0.000 1.123 834 F CB 0.834 39.839 39.000 0.009 0.000 1.238 834 F HN 0.546 nan 8.300 nan 0.000 0.536 835 R N 2.423 122.244 120.500 -1.131 0.000 2.485 835 R HA 0.282 4.663 4.340 0.068 0.000 0.304 835 R C 0.666 176.599 176.300 -0.612 0.000 0.934 835 R CA 1.347 56.601 56.100 -1.410 0.000 1.102 835 R CB -0.599 29.179 30.300 -0.869 0.000 0.906 835 R HN 1.031 nan 8.270 nan 0.000 0.407 836 G N 1.958 110.347 108.800 -0.684 0.000 2.255 836 G HA2 -0.163 3.838 3.960 0.068 0.000 0.196 836 G HA3 -0.163 3.838 3.960 0.068 0.000 0.196 836 G C 0.705 175.341 174.900 -0.441 0.000 0.998 836 G CA -0.014 44.874 45.100 -0.354 0.000 0.656 836 G HN 1.594 nan 8.290 nan 0.000 0.490 837 G N -0.691 107.908 108.800 -0.335 0.000 2.176 837 G HA2 -0.211 3.790 3.960 0.068 0.000 0.232 837 G HA3 -0.211 3.790 3.960 0.068 0.000 0.232 837 G C 0.108 174.914 174.900 -0.156 0.000 0.986 837 G CA 0.648 45.649 45.100 -0.164 0.000 0.643 837 G HN 1.295 nan 8.290 nan 0.000 0.522 838 H N 1.857 120.965 119.070 0.063 0.000 2.580 838 H HA 0.326 4.922 4.556 0.067 0.000 0.322 838 H C 0.091 175.475 175.328 0.093 0.000 1.082 838 H CA -0.439 55.641 56.048 0.054 0.000 1.383 838 H CB 0.742 30.507 29.762 0.004 0.000 1.450 838 H HN 0.291 nan 8.280 nan 0.000 0.505 839 D N 2.281 122.792 120.400 0.185 0.000 2.423 839 D HA 0.053 4.734 4.640 0.068 0.000 0.238 839 D C 0.301 176.673 176.300 0.120 0.000 1.142 839 D CA 0.289 54.374 54.000 0.142 0.000 0.884 839 D CB 1.433 42.285 40.800 0.087 0.000 1.199 839 D HN 0.333 nan 8.370 nan 0.000 0.438 840 I N 2.171 122.828 120.570 0.144 0.000 2.512 840 I HA 0.270 4.481 4.170 0.068 0.000 0.287 840 I C -1.593 174.620 176.117 0.160 0.000 1.069 840 I CA -0.484 60.889 61.300 0.122 0.000 1.056 840 I CB 1.143 39.249 38.000 0.176 0.000 1.229 840 I HN 0.211 nan 8.210 nan 0.000 0.429 841 L N 7.246 128.550 121.223 0.136 0.000 2.346 841 L HA 0.794 5.175 4.340 0.068 0.000 0.274 841 L C -1.030 176.100 176.870 0.434 0.000 1.007 841 L CA -1.085 53.933 54.840 0.297 0.000 0.818 841 L CB 2.015 44.181 42.059 0.178 0.000 1.284 841 L HN 0.265 nan 8.230 nan 0.000 0.424 842 V N 2.971 123.226 119.914 0.569 0.000 2.623 842 V HA 0.504 4.665 4.120 0.068 0.000 0.304 842 V C -0.525 175.815 176.094 0.410 0.000 1.054 842 V CA -0.645 61.934 62.300 0.465 0.000 0.882 842 V CB 2.342 34.334 31.823 0.282 0.000 1.002 842 V HN 0.713 nan 8.190 nan 0.000 0.424 843 R N 2.912 123.618 120.500 0.343 0.000 2.393 843 R HA 0.649 5.030 4.340 0.068 0.000 0.315 843 R C -0.997 175.335 176.300 0.053 0.000 0.952 843 R CA -0.127 56.007 56.100 0.055 0.000 0.842 843 R CB 1.831 32.038 30.300 -0.155 0.000 1.163 843 R HN 0.695 nan 8.270 nan 0.000 0.450 844 S N 4.587 120.277 115.700 -0.016 0.000 2.596 844 S HA 0.424 4.935 4.470 0.068 0.000 0.318 844 S C -0.665 173.911 174.600 -0.040 0.000 1.097 844 S CA -0.779 57.432 58.200 0.017 0.000 1.080 844 S CB 0.613 63.840 63.200 0.044 0.000 0.991 844 S HN 0.629 nan 8.310 nan 0.000 0.471 845 R N 3.845 124.335 120.500 -0.016 0.000 2.205 845 R HA 0.385 4.765 4.340 0.068 0.000 0.342 845 R C -1.008 175.294 176.300 0.004 0.000 1.058 845 R CA -0.488 55.589 56.100 -0.038 0.000 0.904 845 R CB 0.478 30.759 30.300 -0.033 0.000 1.089 845 R HN 0.456 nan 8.270 nan 0.000 0.471 846 L N 3.739 124.968 121.223 0.010 0.000 2.357 846 L HA 0.437 4.818 4.340 0.068 0.000 0.273 846 L C -0.490 176.405 176.870 0.041 0.000 1.080 846 L CA -0.503 54.364 54.840 0.044 0.000 0.803 846 L CB 0.958 43.059 42.059 0.071 0.000 1.174 846 L HN 0.388 nan 8.230 nan 0.000 0.443 847 L N 3.519 124.764 121.223 0.038 0.000 2.409 847 L HA 0.642 5.023 4.340 0.068 0.000 0.272 847 L C -1.497 175.388 176.870 0.026 0.000 0.980 847 L CA -0.545 54.312 54.840 0.028 0.000 0.826 847 L CB 1.707 43.778 42.059 0.021 0.000 1.268 847 L HN 0.470 nan 8.230 nan 0.000 0.407 848 L N 5.981 127.217 121.223 0.022 0.000 2.287 848 L HA 0.652 5.033 4.340 0.068 0.000 0.287 848 L C -1.015 175.862 176.870 0.011 0.000 1.022 848 L CA 0.238 55.087 54.840 0.016 0.000 0.814 848 L CB 0.914 42.981 42.059 0.012 0.000 1.217 848 L HN 0.832 nan 8.230 nan 0.000 0.420 849 L N 2.393 123.622 121.223 0.010 0.000 2.910 849 L HA 0.364 4.745 4.340 0.068 0.000 0.222 849 L C 0.894 177.767 176.870 0.006 0.000 1.846 849 L CA -0.585 54.260 54.840 0.007 0.000 2.581 849 L CB -0.041 42.023 42.059 0.007 0.000 2.436 849 L HN 0.502 nan 8.230 nan 0.000 0.659 850 D N -0.196 120.208 120.400 0.006 0.000 2.117 850 D HA -0.076 4.604 4.640 0.068 0.000 0.198 850 D C 0.530 176.833 176.300 0.005 0.000 0.982 850 D CA 1.718 55.721 54.000 0.004 0.000 0.828 850 D CB 0.417 41.219 40.800 0.004 0.000 0.967 850 D HN 0.556 nan 8.370 nan 0.000 0.464 851 T N -2.919 111.639 114.554 0.008 0.000 2.645 851 T HA 0.554 4.945 4.350 0.068 0.000 0.273 851 T C -0.294 174.414 174.700 0.013 0.000 0.960 851 T CA -0.859 61.246 62.100 0.009 0.000 1.051 851 T CB 1.652 70.526 68.868 0.010 0.000 1.366 851 T HN -0.228 nan 8.240 nan 0.000 0.536 852 V N 1.211 121.135 119.914 0.016 0.000 2.435 852 V HA 0.638 4.799 4.120 0.068 0.000 0.290 852 V C 0.031 176.146 176.094 0.035 0.000 1.030 852 V CA -0.429 61.885 62.300 0.024 0.000 0.881 852 V CB 1.364 33.200 31.823 0.022 0.000 0.983 852 V HN 1.124 nan 8.190 nan 0.000 0.445 853 T N 6.375 120.954 114.554 0.041 0.000 2.908 853 T HA 0.821 5.211 4.350 0.068 0.000 0.290 853 T C -0.503 174.238 174.700 0.069 0.000 1.034 853 T CA -0.564 61.569 62.100 0.055 0.000 1.010 853 T CB 1.587 70.476 68.868 0.036 0.000 1.068 853 T HN 0.735 nan 8.240 nan 0.000 0.481 854 M N 0.998 120.661 119.600 0.104 0.000 2.421 854 M HA 0.549 5.070 4.480 0.068 0.000 0.287 854 M C -1.654 174.724 176.300 0.130 0.000 1.183 854 M CA -0.992 54.377 55.300 0.115 0.000 0.916 854 M CB 2.283 34.964 32.600 0.135 0.000 1.701 854 M HN 0.266 nan 8.290 nan 0.000 0.470 855 Q N 2.228 122.080 119.800 0.087 0.000 2.398 855 Q HA 0.551 4.932 4.340 0.068 0.000 0.251 855 Q C -1.110 174.962 176.000 0.119 0.000 0.999 855 Q CA -0.719 55.124 55.803 0.067 0.000 0.874 855 Q CB 2.344 31.101 28.738 0.031 0.000 1.215 855 Q HN 0.617 nan 8.270 nan 0.000 0.470 856 V N 3.009 123.038 119.914 0.193 0.000 2.350 856 V HA 0.303 4.464 4.120 0.068 0.000 0.276 856 V C 0.075 176.301 176.094 0.220 0.000 1.028 856 V CA -0.359 62.090 62.300 0.248 0.000 0.860 856 V CB 1.353 33.425 31.823 0.415 0.000 0.990 856 V HN 0.685 nan 8.190 nan 0.000 0.453 857 T N 4.481 119.175 114.554 0.232 0.000 2.797 857 T HA 0.782 5.173 4.350 0.068 0.000 0.279 857 T C -0.037 174.883 174.700 0.367 0.000 0.991 857 T CA -0.315 61.956 62.100 0.284 0.000 0.979 857 T CB 1.730 70.808 68.868 0.350 0.000 0.943 857 T HN 0.907 nan 8.240 nan 0.000 0.444 858 A N 3.541 126.515 122.820 0.256 0.000 2.401 858 A HA 0.900 5.261 4.320 0.068 0.000 0.310 858 A C -0.509 177.079 177.584 0.006 0.000 1.075 858 A CA -0.934 51.216 52.037 0.188 0.000 0.746 858 A CB 1.435 20.516 19.000 0.136 0.000 1.277 858 A HN 0.770 nan 8.150 nan 0.000 0.425 859 R N 0.050 120.475 120.500 -0.125 0.000 2.771 859 R HA 0.816 5.197 4.340 0.068 0.000 0.274 859 R C -1.008 175.189 176.300 -0.171 0.000 0.987 859 R CA -0.513 55.417 56.100 -0.283 0.000 0.908 859 R CB 2.382 32.234 30.300 -0.747 0.000 1.213 859 R HN 0.839 nan 8.270 nan 0.000 0.468 860 S N -0.827 114.796 115.700 -0.129 0.000 2.595 860 S HA 0.114 4.625 4.470 0.068 0.000 0.270 860 S C 0.406 174.977 174.600 -0.049 0.000 1.145 860 S CA -0.199 57.946 58.200 -0.091 0.000 0.825 860 S CB 1.377 64.502 63.200 -0.125 0.000 1.107 860 S HN 0.672 nan 8.310 nan 0.000 0.461 861 S N 0.979 116.643 115.700 -0.060 0.000 2.453 861 S HA 0.190 4.701 4.470 0.068 0.000 0.231 861 S C 0.407 174.932 174.600 -0.125 0.000 1.005 861 S CA 0.389 58.566 58.200 -0.038 0.000 0.949 861 S CB -0.311 62.869 63.200 -0.033 0.000 0.774 861 S HN 0.631 nan 8.310 nan 0.000 0.510 862 E N 0.589 120.565 120.200 -0.372 0.000 2.299 862 E HA 0.361 4.752 4.350 0.068 0.000 0.260 862 E C 0.470 176.530 176.600 -0.900 0.000 0.944 862 E CA -0.507 55.471 56.400 -0.703 0.000 0.815 862 E CB 1.357 30.623 29.700 -0.725 0.000 1.252 862 E HN 0.339 nan 8.360 nan 0.000 0.418 863 E N 0.373 119.822 120.200 -1.253 0.000 2.140 863 E HA -0.094 4.297 4.350 0.068 0.000 0.191 863 E C 1.817 178.137 176.600 -0.467 0.000 0.973 863 E CA 0.192 56.036 56.400 -0.927 0.000 0.829 863 E CB 0.156 29.315 29.700 -0.901 0.000 0.781 863 E HN 0.305 nan 8.360 nan 0.000 0.466 864 L N 1.598 122.565 121.223 -0.427 0.000 1.997 864 L HA -0.144 4.237 4.340 0.068 0.000 0.216 864 L C -1.085 175.519 176.870 -0.443 0.000 1.074 864 L CA 2.191 56.832 54.840 -0.331 0.000 0.763 864 L CB -1.136 40.770 42.059 -0.254 0.000 0.890 864 L HN 0.106 nan 8.230 nan 0.000 0.434 865 P HA -0.169 nan 4.420 nan 0.000 0.216 865 P C 2.085 179.079 177.300 -0.511 0.000 1.153 865 P CA 1.668 64.180 63.100 -0.980 0.000 0.858 865 P CB -0.055 31.187 31.700 -0.763 0.000 0.789 866 V N 0.386 120.117 119.914 -0.304 0.000 2.295 866 V HA -0.241 3.920 4.120 0.068 0.000 0.246 866 V C 1.966 178.002 176.094 -0.097 0.000 1.049 866 V CA 2.155 64.371 62.300 -0.140 0.000 1.024 866 V CB -1.200 30.575 31.823 -0.079 0.000 0.648 866 V HN 0.129 nan 8.190 nan 0.000 0.447 867 D N -0.149 120.174 120.400 -0.130 0.000 2.178 867 D HA -0.105 4.576 4.640 0.068 0.000 0.202 867 D C 2.117 178.383 176.300 -0.057 0.000 0.974 867 D CA 1.038 54.995 54.000 -0.071 0.000 0.841 867 D CB -0.022 40.728 40.800 -0.083 0.000 0.953 867 D HN 0.307 nan 8.370 nan 0.000 0.478 868 I N 0.760 121.254 120.570 -0.126 0.000 2.202 868 I HA -0.169 4.042 4.170 0.068 0.000 0.242 868 I C 2.607 178.736 176.117 0.020 0.000 1.091 868 I CA 0.601 61.864 61.300 -0.062 0.000 1.368 868 I CB -1.197 36.747 38.000 -0.094 0.000 1.058 868 I HN -0.097 nan 8.210 nan 0.000 0.410 869 V N 1.403 121.321 119.914 0.007 0.000 2.233 869 V HA -0.278 3.883 4.120 0.068 0.000 0.247 869 V C 2.696 178.863 176.094 0.121 0.000 1.050 869 V CA 1.701 64.056 62.300 0.091 0.000 1.010 869 V CB -0.664 31.213 31.823 0.090 0.000 0.637 869 V HN 0.321 nan 8.190 nan 0.000 0.444 870 L N 0.042 121.342 121.223 0.128 0.000 2.079 870 L HA -0.188 4.193 4.340 0.068 0.000 0.210 870 L C 2.622 179.626 176.870 0.224 0.000 1.081 870 L CA 1.700 56.674 54.840 0.223 0.000 0.752 870 L CB -0.820 41.361 42.059 0.203 0.000 0.896 870 L HN 0.413 nan 8.230 nan 0.000 0.433 871 A N -0.327 122.577 122.820 0.140 0.000 2.119 871 A HA -0.131 4.230 4.320 0.068 0.000 0.217 871 A C 2.448 180.107 177.584 0.124 0.000 1.153 871 A CA 1.528 53.640 52.037 0.125 0.000 0.692 871 A CB -0.333 18.712 19.000 0.075 0.000 0.799 871 A HN 0.531 nan 8.150 nan 0.000 0.458 872 S N -1.079 114.702 115.700 0.135 0.000 2.470 872 S HA 0.008 4.519 4.470 0.068 0.000 0.222 872 S C 1.352 176.068 174.600 0.194 0.000 1.024 872 S CA 0.964 59.285 58.200 0.202 0.000 0.931 872 S CB -0.338 63.001 63.200 0.231 0.000 0.791 872 S HN 0.197 nan 8.310 nan 0.000 0.513 873 V N 1.503 121.421 119.914 0.008 0.000 3.573 873 V HA 0.437 4.598 4.120 0.068 0.000 0.270 873 V C 1.239 176.910 176.094 -0.705 0.000 1.221 873 V CA 0.675 62.732 62.300 -0.404 0.000 1.163 873 V CB -0.883 30.578 31.823 -0.603 0.000 0.847 873 V HN 0.798 nan 8.190 nan 0.000 0.468 874 G N 0.000 108.670 108.800 -0.216 0.000 5.446 874 G HA2 0.000 4.001 3.960 0.068 0.000 0.244 874 G HA3 0.000 4.001 3.960 0.068 0.000 0.244 874 G CA 0.000 45.152 45.100 0.087 0.000 0.502 874 G HN 0.000 nan 8.290 nan 0.000 0.925